N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

C22H30N6OS — CID 78848861

IUPACN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)N2CCN(c3ncnc4sccc34)CC2)CC1
InChIInChI=1S/C22H30N6OS/c1-16-4-7-22(14-23,8-5-16)26(3)21(29)17(2)27-9-11-28(12-10-27)19-18-6-13-30-20(18)25-15-24-19/h6,13,15-17H,4-5,7-12H2,1-3H3
InChIKeyDWVMVZGTPSKMBS-UHFFFAOYSA-N
MW426.59 g/mol
LogP3.13
Rot. Bonds4

About N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide

N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (PubChem CID 78848861) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
PubChem CID78848861
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC NameN-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide
SMILESCC1CCC(C#N)(N(C)C(=O)C(C)N2CCN(c3ncnc4sccc34)CC2)CC1
InChIInChI=1S/C22H30N6OS/c1-16-4-7-22(14-23,8-5-16)26(3)21(29)17(2)27-9-11-28(12-10-27)19-18-6-13-30-20(18)25-15-24-19/h6,13,15-17H,4-5,7-12H2,1-3H3
InChIKeyDWVMVZGTPSKMBS-UHFFFAOYSA-N
XLogP3.13
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide (CID 78848861) is N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is CC1CCC(C#N)(N(C)C(=O)C(C)N2CCN(c3ncnc4sccc34)CC2)CC1.
What is the InChIKey of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
The InChIKey is DWVMVZGTPSKMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-16-4-7-22(14-23,8-5-16)26(3)21(29)17(2)27-9-11-28(12-10-27)19-18-6-13-30-20(18)25-15-24-19/h6,13,15-17H,4-5,7-12H2,1-3H3.
What are the key properties of N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide?
N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide has a molecular weight of 426.59 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-4-methylcyclohexyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 78848861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).