1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea

C26H31N9O — CID 154687426

IUPAC1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCN(C(=O)NC1CCC(N(C)c2nccc(Nc3ccn[nH]3)n2)CC1)C1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C26H31N9O/c1-34(25-28-11-9-23(32-25)31-24-10-12-29-33-24)21-7-5-20(6-8-21)30-26(36)35(2)22-14-18-4-3-17(16-27)13-19(18)15-22/h3-4,9-13,20-22H,5-8,14-15H2,1-2H3,(H,30,36)(H2,28,29,31,32,33)
InChIKeyVVEVUIUEMWBORR-UHFFFAOYSA-N
MW485.60 g/mol
LogP3.37
Rot. Bonds6

About 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea

1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea (PubChem CID 154687426) has the molecular formula C26H31N9O and a molecular weight of 485.60 g/mol. Its IUPAC name is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
PubChem CID154687426
Molecular FormulaC26H31N9O
Molecular Weight485.60 g/mol
Exact Mass485.27
IUPAC Name1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
SMILESCN(C(=O)NC1CCC(N(C)c2nccc(Nc3ccn[nH]3)n2)CC1)C1Cc2ccc(C#N)cc2C1
InChIInChI=1S/C26H31N9O/c1-34(25-28-11-9-23(32-25)31-24-10-12-29-33-24)21-7-5-20(6-8-21)30-26(36)35(2)22-14-18-4-3-17(16-27)13-19(18)15-22/h3-4,9-13,20-22H,5-8,14-15H2,1-2H3,(H,30,36)(H2,28,29,31,32,33)
InChIKeyVVEVUIUEMWBORR-UHFFFAOYSA-N
XLogP3.37
TPSA125.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea with MolForge

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Related Compounds

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
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[1-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]-methylamino]-1λ3-iodinan-4-yl]urea
CID 154687311
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea
CID 154687364
2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate
CID 163950824
N-[4-[[4-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 170169850
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
CID 162490722
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
CID 162490832
N-(5-cyano-2,3-dihydro-1H-inden-2-yl)acetamide
CID 163915439
1-(4-cyanophenyl)-3-cyclohexyl-1-methylurea
CID 62981204
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
2-[(6-cyano-1,3-benzothiazol-2-yl)amino]-N-methyl-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 90121735
2-(2-amino-4-cyano-N-methylanilino)-N-cyclopropylacetamide
CID 43577880

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?
The IUPAC name of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea (CID 154687426) is 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea.
What is the SMILES notation for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?
The canonical SMILES for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea is CN(C(=O)NC1CCC(N(C)c2nccc(Nc3ccn[nH]3)n2)CC1)C1Cc2ccc(C#N)cc2C1.
What is the InChIKey of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?
The InChIKey is VVEVUIUEMWBORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O/c1-34(25-28-11-9-23(32-25)31-24-10-12-29-33-24)21-7-5-20(6-8-21)30-26(36)35(2)22-14-18-4-3-17(16-27)13-19(18)15-22/h3-4,9-13,20-22H,5-8,14-15H2,1-2H3,(H,30,36)(H2,28,29,31,32,33).
What are the key properties of 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea?
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea has a molecular weight of 485.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea is sourced from PubChem (CID 154687426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).