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

C25H29N7O4S — CID 175860158

IUPACcyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCC(O)CC1)C1CC1
InChIInChI=1S/C25H29N7O4S/c33-18-5-3-17(4-6-18)29-21-11-23(27-13-20(21)24(34)15-1-2-15)30-22-9-10-26-25(31-22)16-12-28-32(14-16)37(35,36)19-7-8-19/h9-15,17-19,33H,1-8H2,(H2,26,27,29,30,31)
InChIKeyLDCWMUJPPNYVDZ-UHFFFAOYSA-N
MW523.62 g/mol
LogP3.13
Rot. Bonds9

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

cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone (PubChem CID 175860158) has the molecular formula C25H29N7O4S and a molecular weight of 523.62 g/mol. Its IUPAC name is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone
PubChem CID175860158
Molecular FormulaC25H29N7O4S
Molecular Weight523.62 g/mol
Exact Mass523.20
IUPAC Namecyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone
SMILESO=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCC(O)CC1)C1CC1
InChIInChI=1S/C25H29N7O4S/c33-18-5-3-17(4-6-18)29-21-11-23(27-13-20(21)24(34)15-1-2-15)30-22-9-10-26-25(31-22)16-12-28-32(14-16)37(35,36)19-7-8-19/h9-15,17-19,33H,1-8H2,(H2,26,27,29,30,31)
InChIKeyLDCWMUJPPNYVDZ-UHFFFAOYSA-N
XLogP3.13
TPSA151.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.62
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone?
The IUPAC name of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone (CID 175860158) is cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone.
What is the SMILES notation for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone?
The canonical SMILES for cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone is O=C(c1cnc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)cc1NC1CCC(O)CC1)C1CC1.
What is the InChIKey of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone?
The InChIKey is LDCWMUJPPNYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4S/c33-18-5-3-17(4-6-18)29-21-11-23(27-13-20(21)24(34)15-1-2-15)30-22-9-10-26-25(31-22)16-12-28-32(14-16)37(35,36)19-7-8-19/h9-15,17-19,33H,1-8H2,(H2,26,27,29,30,31).
What are the key properties of cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone?
cyclopropyl-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone has a molecular weight of 523.62 g/mol, XLogP of 3.13, 9 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-[(4-hydroxycyclohexyl)amino]-3-pyridinyl]methanone is sourced from PubChem (CID 175860158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).