1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine

C180H316F2N20S — CID 158476330

IUPAC1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)Cc1nccc(N)n1.CCCCCc1ccccn1.CCCCCc1ccnc(CC(C)C)n1.CCCCN(CCC)c1ncccn1.CCCCN(CCCC)c1ccnc(CC(C)C)n1.CCCCc1ncccn1.Cc1ncccn1.Fc1cccc(CN2CCCC2)c1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc(N2CCCCC2)cc1.c1ccc2sccc2c1
InChIInChI=1S/C16H29N3.C13H22N2.C11H14FN.C11H19N3.2C11H15N.C10H15N.C8H6FN.C8H13N3.C8H12N2.C8H6S.C5H6N2.12C5H12/c1-5-7-11-19(12-8-6-2)16-9-10-17-15(18-16)13-14(3)4;1-4-5-6-7-12-8-9-14-13(15-12)10-11(2)3;12-11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-6(2)5-8-10-4-3-7(9)11-8;1-2-3-5-8-9-6-4-7-10-8;1-2-4-8-7(3-1)5-6-9-8;1-5-6-3-2-4-7-5;12*1-5(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;3-5,8H,1-2,6-7,9H2;6-8H,3-5,9-10H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2;3-4,7-8,10H,1-2,5-6,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3-4,6H,5H2,1-2H3,(H2,9,10,11);4,6-7H,2-3,5H2,1H3;1-6H;2-4H,1H3;12*1-4H3
InChIKeyHGZFUADZGWQANF-UHFFFAOYSA-N
MW2830.71 g/mol
LogP53.89
Rot. Bonds35

About 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine

1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine (PubChem CID 158476330) has the molecular formula C180H316F2N20S and a molecular weight of 2830.71 g/mol. Its IUPAC name is 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine.

Molecular Properties

Compound Name1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine
PubChem CID158476330
Molecular FormulaC180H316F2N20S
Molecular Weight2830.71 g/mol
Exact Mass2828.50
IUPAC Name1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)Cc1nccc(N)n1.CCCCCc1ccccn1.CCCCCc1ccnc(CC(C)C)n1.CCCCN(CCC)c1ncccn1.CCCCN(CCCC)c1ccnc(CC(C)C)n1.CCCCc1ncccn1.Cc1ncccn1.Fc1cccc(CN2CCCC2)c1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc(N2CCCCC2)cc1.c1ccc2sccc2c1
InChIInChI=1S/C16H29N3.C13H22N2.C11H14FN.C11H19N3.2C11H15N.C10H15N.C8H6FN.C8H13N3.C8H12N2.C8H6S.C5H6N2.12C5H12/c1-5-7-11-19(12-8-6-2)16-9-10-17-15(18-16)13-14(3)4;1-4-5-6-7-12-8-9-14-13(15-12)10-11(2)3;12-11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-6(2)5-8-10-4-3-7(9)11-8;1-2-3-5-8-9-6-4-7-10-8;1-2-4-8-7(3-1)5-6-9-8;1-5-6-3-2-4-7-5;12*1-5(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;3-5,8H,1-2,6-7,9H2;6-8H,3-5,9-10H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2;3-4,7-8,10H,1-2,5-6,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3-4,6H,5H2,1-2H3,(H2,9,10,11);4,6-7H,2-3,5H2,1H3;1-6H;2-4H,1H3;12*1-4H3
InChIKeyHGZFUADZGWQANF-UHFFFAOYSA-N
XLogP53.89
TPSA232.33 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002830.71
LogP ≤ 553.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(3-{(3r)-1-[4-(1-Benzothiophen-2-Yl)pyrimidin-2-Yl]piperidin-3-Yl}-2-Methyl-1h-Pyrrolo[2,3-B]pyridin-1-Yl)acetonitrile
CID 51000424
2-(3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile
CID 54581253
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582259
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54582260
3-(1-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-yl)piperidin-3-yl)-1-ethyl-2-methyl-1H-pyrrolo[2,3-b]pyridine
CID 54586116
US11685744, Example 33
CID 164709716
US11685744, Example 123
CID 164709720
US11685744, Example 43
CID 164709733
US11685744, Example 26
CID 164709797
US11685744, Example 45
CID 164709829
US11685744, Example 22
CID 164709885
US11685744, Example 44
CID 164709918

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine?
The IUPAC name of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine (CID 158476330) is 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine.
What is the SMILES notation for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine?
The canonical SMILES for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)Cc1nccc(N)n1.CCCCCc1ccccn1.CCCCCc1ccnc(CC(C)C)n1.CCCCN(CCC)c1ncccn1.CCCCN(CCCC)c1ccnc(CC(C)C)n1.CCCCc1ncccn1.Cc1ncccn1.Fc1cccc(CN2CCCC2)c1.Fc1cnc2c(c1)C=CC2.c1ccc(CC2CCCC2)nc1.c1ccc(N2CCCCC2)cc1.c1ccc2sccc2c1.
What is the InChIKey of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine?
The InChIKey is HGZFUADZGWQANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3.C13H22N2.C11H14FN.C11H19N3.2C11H15N.C10H15N.C8H6FN.C8H13N3.C8H12N2.C8H6S.C5H6N2.12C5H12/c1-5-7-11-19(12-8-6-2)16-9-10-17-15(18-16)13-14(3)4;1-4-5-6-7-12-8-9-14-13(15-12)10-11(2)3;12-11-5-3-4-10(8-11)9-13-6-1-2-7-13;1-3-5-10-14(9-4-2)11-12-7-6-8-13-11;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10(5-1)9-11-7-3-4-8-12-11;1-2-3-4-7-10-8-5-6-9-11-10;9-7-4-6-2-1-3-8(6)10-5-7;1-6(2)5-8-10-4-3-7(9)11-8;1-2-3-5-8-9-6-4-7-10-8;1-2-4-8-7(3-1)5-6-9-8;1-5-6-3-2-4-7-5;12*1-5(2,3)4/h9-10,14H,5-8,11-13H2,1-4H3;8-9,11H,4-7,10H2,1-3H3;3-5,8H,1-2,6-7,9H2;6-8H,3-5,9-10H2,1-2H3;1,3-4,7-8H,2,5-6,9-10H2;3-4,7-8,10H,1-2,5-6,9H2;5-6,8-9H,2-4,7H2,1H3;1-2,4-5H,3H2;3-4,6H,5H2,1-2H3,(H2,9,10,11);4,6-7H,2-3,5H2,1H3;1-6H;2-4H,1H3;12*1-4H3.
What are the key properties of 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine?
1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine has a molecular weight of 2830.71 g/mol, XLogP of 53.89, 35 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophene;N-butyl-N-propylpyrimidin-2-amine;2-butylpyrimidine;2-(cyclopentylmethyl)pyridine;N,N-dibutyl-2-(2-methylpropyl)pyrimidin-4-amine;dodecakis(2,2-dimethylpropane);3-fluoro-7H-cyclopenta[b]pyridine;1-[(3-fluorophenyl)methyl]pyrrolidine;2-(2-methylpropyl)-4-pentylpyrimidine;2-(2-methylpropyl)pyrimidin-4-amine;2-methylpyrimidine;2-pentylpyridine;1-phenylpiperidine is sourced from PubChem (CID 158476330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).