4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile

C22H25N5S — CID 156539085

IUPAC4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile
SMILESCc1csc2c(N3CCC(NCCCc4ccc(C#N)cc4)CC3)ncnc12
InChIInChI=1S/C22H25N5S/c1-16-14-28-21-20(16)25-15-26-22(21)27-11-8-19(9-12-27)24-10-2-3-17-4-6-18(13-23)7-5-17/h4-7,14-15,19,24H,2-3,8-12H2,1H3
InChIKeyXMERCMRMSGGDRU-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.06
Rot. Bonds6

About 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile

4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile (PubChem CID 156539085) has the molecular formula C22H25N5S and a molecular weight of 391.54 g/mol. Its IUPAC name is 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile
PubChem CID156539085
Molecular FormulaC22H25N5S
Molecular Weight391.54 g/mol
Exact Mass391.18
IUPAC Name4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile
SMILESCc1csc2c(N3CCC(NCCCc4ccc(C#N)cc4)CC3)ncnc12
InChIInChI=1S/C22H25N5S/c1-16-14-28-21-20(16)25-15-26-22(21)27-11-8-19(9-12-27)24-10-2-3-17-4-6-18(13-23)7-5-17/h4-7,14-15,19,24H,2-3,8-12H2,1H3
InChIKeyXMERCMRMSGGDRU-UHFFFAOYSA-N
XLogP4.06
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-chlorophenyl)propyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine
CID 156555049
N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine
CID 72931211
1-(2-chloro-7-methylthieno[3,2-d]pyrimidin-4-yl)-N-(3-pyridin-4-ylpropyl)piperidin-4-amine
CID 156539124
N-[3-(3-chlorophenyl)propyl]-1-(7-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-amine
CID 175315760
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)-N-[(E)-3-phenylprop-2-enyl]piperidin-4-amine
CID 156539132
1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 102687010
N-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]benzamide
CID 172898892
4-(4-butylpiperidin-1-yl)-7-methylthieno[3,2-d]pyrimidine
CID 23381410
3-(2-methylphenyl)-N-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]propanamide
CID 156555013
1-[2-[3-[1-[[1-(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]-3-pyridin-4-ylpropyl]-4-methylpiperazin-1-yl]-7-methylthieno[3,2-d]pyrimidin-4-yl]-N-(3-pyridin-4-ylpropyl)piperidin-4-amine
CID 156555121
N-cyclopentyl-2-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]acetamide
CID 171994481
2-[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]oxyethanamine
CID 102687385

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile?
The IUPAC name of 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile (CID 156539085) is 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile.
What is the SMILES notation for 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile?
The canonical SMILES for 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile is Cc1csc2c(N3CCC(NCCCc4ccc(C#N)cc4)CC3)ncnc12.
What is the InChIKey of 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile?
The InChIKey is XMERCMRMSGGDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5S/c1-16-14-28-21-20(16)25-15-26-22(21)27-11-8-19(9-12-27)24-10-2-3-17-4-6-18(13-23)7-5-17/h4-7,14-15,19,24H,2-3,8-12H2,1H3.
What are the key properties of 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile?
4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile has a molecular weight of 391.54 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]amino]propyl]benzonitrile is sourced from PubChem (CID 156539085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).