N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide

C31H38N8O — CID 169002632

IUPACN-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
SMILESCN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)NC2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C31H38N8O/c1-39(31-33-13-12-28(36-31)35-29-18-27(37-38-29)22-4-2-3-5-22)26-10-7-20(8-11-26)15-30(40)34-25-16-23-9-6-21(19-32)14-24(23)17-25/h6,9,12-14,18,20,22,25-26H,2-5,7-8,10-11,15-17H2,1H3,(H,34,40)(H2,33,35,36,37,38)
InChIKeyGQCLVMPXZPPHRE-UHFFFAOYSA-N
MW538.70 g/mol
LogP5.14
Rot. Bonds8

About N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide

N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide (PubChem CID 169002632) has the molecular formula C31H38N8O and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
PubChem CID169002632
Molecular FormulaC31H38N8O
Molecular Weight538.70 g/mol
Exact Mass538.32
IUPAC NameN-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
SMILESCN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)NC2Cc3ccc(C#N)cc3C2)CC1
InChIInChI=1S/C31H38N8O/c1-39(31-33-13-12-28(36-31)35-29-18-27(37-38-29)22-4-2-3-5-22)26-10-7-20(8-11-26)15-30(40)34-25-16-23-9-6-21(19-32)14-24(23)17-25/h6,9,12-14,18,20,22,25-26H,2-5,7-8,10-11,15-17H2,1H3,(H,34,40)(H2,33,35,36,37,38)
InChIKeyGQCLVMPXZPPHRE-UHFFFAOYSA-N
XLogP5.14
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.70
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide?
The IUPAC name of N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide (CID 169002632) is N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide.
What is the SMILES notation for N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide?
The canonical SMILES for N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide is CN(c1nccc(Nc2cc(C3CCCC3)[nH]n2)n1)C1CCC(CC(=O)NC2Cc3ccc(C#N)cc3C2)CC1.
What is the InChIKey of N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide?
The InChIKey is GQCLVMPXZPPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O/c1-39(31-33-13-12-28(36-31)35-29-18-27(37-38-29)22-4-2-3-5-22)26-10-7-20(8-11-26)15-30(40)34-25-16-23-9-6-21(19-32)14-24(23)17-25/h6,9,12-14,18,20,22,25-26H,2-5,7-8,10-11,15-17H2,1H3,(H,34,40)(H2,33,35,36,37,38).
What are the key properties of N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide?
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide has a molecular weight of 538.70 g/mol, XLogP of 5.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide is sourced from PubChem (CID 169002632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).