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

C29H35N9O4S — CID 167426237

IUPAC2-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(CO)CC2)cn1
InChIInChI=1S/C29H35N9O4S/c1-29(2,40)25-15-31-24(14-32-25)22-13-33-27(11-23(22)35-20-5-3-18(17-39)4-6-20)36-26-9-10-30-28(37-26)19-12-34-38(16-19)43(41,42)21-7-8-21/h9-16,18,20-21,39-40H,3-8,17H2,1-2H3,(H2,30,33,35,36,37)
InChIKeyDWQJTBCMXYAFAP-UHFFFAOYSA-N
MW605.73 g/mol
LogP3.47
Rot. Bonds10

About 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

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 (PubChem CID 167426237) has the molecular formula C29H35N9O4S and a molecular weight of 605.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]pyrazin-2-yl]propan-2-ol
PubChem CID167426237
Molecular FormulaC29H35N9O4S
Molecular Weight605.73 g/mol
Exact Mass605.25
IUPAC Name2-[5-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(hydroxymethyl)cyclohexyl]amino]-3-pyridinyl]pyrazin-2-yl]propan-2-ol
SMILESCC(C)(O)c1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(CO)CC2)cn1
InChIInChI=1S/C29H35N9O4S/c1-29(2,40)25-15-31-24(14-32-25)22-13-33-27(11-23(22)35-20-5-3-18(17-39)4-6-20)36-26-9-10-30-28(37-26)19-12-34-38(16-19)43(41,42)21-7-8-21/h9-16,18,20-21,39-40H,3-8,17H2,1-2H3,(H2,30,33,35,36,37)
InChIKeyDWQJTBCMXYAFAP-UHFFFAOYSA-N
XLogP3.47
TPSA180.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(CO)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is DWQJTBCMXYAFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O4S/c1-29(2,40)25-15-31-24(14-32-25)22-13-33-27(11-23(22)35-20-5-3-18(17-39)4-6-20)36-26-9-10-30-28(37-26)19-12-34-38(16-19)43(41,42)21-7-8-21/h9-16,18,20-21,39-40H,3-8,17H2,1-2H3,(H2,30,33,35,36,37).
What are the key properties of 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?
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 has a molecular weight of 605.73 g/mol, XLogP of 3.47, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167426237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).