[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone

C32H42N8O3S — CID 167425547

IUPAC[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCC(CNC2CCCC2)CC1)C1CC1
InChIInChI=1S/C32H42N8O3S/c41-31(23-9-10-23)27-19-36-30(15-28(27)35-17-22-7-5-21(6-8-22)16-34-25-3-1-2-4-25)38-29-13-14-33-32(39-29)24-18-37-40(20-24)44(42,43)26-11-12-26/h13-15,18-23,25-26,34H,1-12,16-17H2,(H2,33,35,36,38,39)
InChIKeyRZAFAZGPIODGAA-UHFFFAOYSA-N
MW618.81 g/mol
LogP5.16
Rot. Bonds13

About [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone

[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone (PubChem CID 167425547) has the molecular formula C32H42N8O3S and a molecular weight of 618.81 g/mol. Its IUPAC name is [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
PubChem CID167425547
Molecular FormulaC32H42N8O3S
Molecular Weight618.81 g/mol
Exact Mass618.31
IUPAC Name[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCC(CNC2CCCC2)CC1)C1CC1
InChIInChI=1S/C32H42N8O3S/c41-31(23-9-10-23)27-19-36-30(15-28(27)35-17-22-7-5-21(6-8-22)16-34-25-3-1-2-4-25)38-29-13-14-33-32(39-29)24-18-37-40(20-24)44(42,43)26-11-12-26/h13-15,18-23,25-26,34H,1-12,16-17H2,(H2,33,35,36,38,39)
InChIKeyRZAFAZGPIODGAA-UHFFFAOYSA-N
XLogP5.16
TPSA143.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.81
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone with MolForge

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Related Compounds

cyclopropyl-[4-[[1-(cyclopropylmethyl)piperidin-4-yl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]methanone
CID 167425421
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone
CID 167425452
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone
CID 175860158
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone
CID 175860140
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[(2R)-4-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone
CID 167425585
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone
CID 167425531
6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-N-(2,2-difluoroethyl)-4-(propan-2-ylamino)pyridine-3-carboxamide
CID 167425499
2-[1-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-(propan-2-ylamino)pyridine-3-carboximidoyl]azetidin-3-yl]propan-2-ol
CID 144767814
methyl N-tert-butyl-N-[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]carbamate
CID 167425887
2-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]pyrazin-2-yl]propan-2-ol
CID 167426237
methyl N-tert-butyl-N-[[4-[[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[1-(difluoromethyl)pyrazol-3-yl]-4-pyridinyl]amino]methyl]cyclohexyl]methyl]carbamate
CID 167425759
trans-(1S,2S)-2-[2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]ethynyl]cyclohexan-1-ol
CID 171614279

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The IUPAC name of [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone (CID 167425547) is [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The canonical SMILES for [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone is O=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NCC1CCC(CNC2CCCC2)CC1)C1CC1.
What is the InChIKey of [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The InChIKey is RZAFAZGPIODGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O3S/c41-31(23-9-10-23)27-19-36-30(15-28(27)35-17-22-7-5-21(6-8-22)16-34-25-3-1-2-4-25)38-29-13-14-33-32(39-29)24-18-37-40(20-24)44(42,43)26-11-12-26/h13-15,18-23,25-26,34H,1-12,16-17H2,(H2,33,35,36,38,39).
What are the key properties of [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone has a molecular weight of 618.81 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone is sourced from PubChem (CID 167425547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).