(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine

C21H26ClN5O — CID 118217134

IUPAC(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine
SMILESC=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1
InChIInChI=1S/C21H26ClN5O/c1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/m1/s1
InChIKeyZRSBLZWDHIVFKO-CRAIPNDOSA-N
MW399.93 g/mol
LogP2.93
Rot. Bonds5

About (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine

(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine (PubChem CID 118217134) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine.

Molecular Properties

Compound Name(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine
PubChem CID118217134
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine
SMILESC=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1
InChIInChI=1S/C21H26ClN5O/c1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/m1/s1
InChIKeyZRSBLZWDHIVFKO-CRAIPNDOSA-N
XLogP2.93
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine with MolForge

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Related Compounds

(2S)-2-(4-chlorophenyl)-3-[4-[(5S)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-1-amine
CID 89433055
(2R)-2-[(4-chlorophenyl)methyl]-1-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 24889589
(2R)-1-(4-chlorophenyl)-3-(4-quinolin-4-ylpiperazin-1-yl)but-3-en-2-amine
CID 59395905
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428
(2R)-2-amino-3-(4-tert-butylphenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784609
2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 143606982
(2R)-2-amino-3-(4-bromophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 24784357
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
2-amino-3-(4-chlorophenyl)-1-[(3S)-3-methyl-4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 154558500
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
(2R)-4-amino-2-(4-chlorophenyl)-1-[4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl]pent-4-en-1-one
CID 89309949
(2R)-2-amino-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(4-nitrophenyl)propan-1-one
CID 24784354

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine?
The IUPAC name of (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine (CID 118217134) is (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine.
What is the SMILES notation for (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine?
The canonical SMILES for (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine is C=C([C@H](N)Cc1ccc(Cl)cc1)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1.
What is the InChIKey of (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine?
The InChIKey is ZRSBLZWDHIVFKO-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-14(18(23)11-16-3-5-17(22)6-4-16)26-7-9-27(10-8-26)21-20-15(2)28-12-19(20)24-13-25-21/h3-6,13,15,18H,1,7-12,23H2,2H3/t15-,18-/m1/s1.
What are the key properties of (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine?
(2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine has a molecular weight of 399.93 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]piperazin-1-yl]but-3-en-2-amine is sourced from PubChem (CID 118217134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).