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

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 Name: 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
• Molecular Formula: C29H35N9O4S
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.25
• IUPAC Name: 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
• SMILES: CC(C)(O)c1cnc(-c2cnc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)cc2NC2CCC(CO)CC2)cn1
• InChI: 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)
• InChIKey: DWQJTBCMXYAFAP-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 180.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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).