cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone

C24H29N7O4S — CID 167425452

IUPACcyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone
SMILESCC(C)(CO)CNc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)C1CC1
InChIInChI=1S/C24H29N7O4S/c1-24(2,14-32)13-27-19-9-21(26-11-18(19)22(33)15-3-4-15)29-20-7-8-25-23(30-20)16-10-28-31(12-16)36(34,35)17-5-6-17/h7-12,15,17,32H,3-6,13-14H2,1-2H3,(H2,25,26,27,29,30)
InChIKeyNGXQARREMUGLAW-UHFFFAOYSA-N
MW511.61 g/mol
LogP2.84
Rot. Bonds11

About cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone (PubChem CID 167425452) has the molecular formula C24H29N7O4S and a molecular weight of 511.61 g/mol. Its IUPAC name is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone
PubChem CID167425452
Molecular FormulaC24H29N7O4S
Molecular Weight511.61 g/mol
Exact Mass511.20
IUPAC Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone
SMILESCC(C)(CO)CNc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)C1CC1
InChIInChI=1S/C24H29N7O4S/c1-24(2,14-32)13-27-19-9-21(26-11-18(19)22(33)15-3-4-15)29-20-7-8-25-23(30-20)16-10-28-31(12-16)36(34,35)17-5-6-17/h7-12,15,17,32H,3-6,13-14H2,1-2H3,(H2,25,26,27,29,30)
InChIKeyNGXQARREMUGLAW-UHFFFAOYSA-N
XLogP2.84
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[(2R)-4-hydroxybutan-2-yl]amino]-3-pyridinyl]methanone
CID 167425585
[4-[[4-[(cyclopentylamino)methyl]cyclohexyl]methylamino]-6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
CID 167425547
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-[(4-hydroxy-4-methylcyclohexyl)amino]-3-pyridinyl]methanone
CID 175860140
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-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3-pyridinyl]methanone
CID 167425531
3-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]-4-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 167427469
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
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
[4-[[2-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-5-(1-methylpyrazol-3-yl)-4-pyridinyl]amino]-1-fluorocyclohexyl]methanol
CID 167425600
2-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-1-propan-2-ylimidazo[4,5-c]pyridin-2-yl]oxyethanol
CID 90183659

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone?
The IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone (CID 167425452) is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone is CC(C)(CO)CNc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)C1CC1.
What is the InChIKey of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone?
The InChIKey is NGXQARREMUGLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O4S/c1-24(2,14-32)13-27-19-9-21(26-11-18(19)22(33)15-3-4-15)29-20-7-8-25-23(30-20)16-10-28-31(12-16)36(34,35)17-5-6-17/h7-12,15,17,32H,3-6,13-14H2,1-2H3,(H2,25,26,27,29,30).
What are the key properties of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone?
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone has a molecular weight of 511.61 g/mol, XLogP of 2.84, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 167425452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).