2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol

C28H35N9O3S2 — CID 167426228

About 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol

2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol (PubChem CID 167426228) has the molecular formula C28H35N9O3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
• PubChem CID: 167426228
• Molecular Formula: C28H35N9O3S2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.23
• IUPAC Name: 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol
• SMILES: CNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(C)(C)O)n2)CC1
• InChI: InChI=1S/C28H35N9O3S2/c1-28(2,38)27-34-23(16-41-27)21-14-31-25(12-22(21)33-19-6-4-18(29-3)5-7-19)35-24-10-11-30-26(36-24)17-13-32-37(15-17)42(39,40)20-8-9-20/h10-16,18-20,29,38H,4-9H2,1-3H3,(H2,30,31,33,35,36)
• InChIKey: MJTULUINBFFKLC-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 159.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?

The IUPAC name of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol (CID 167426228) is 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol.

What is the SMILES notation for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?

The canonical SMILES for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol is CNC1CCC(Nc2cc(Nc3ccnc(-c4cnn(S(=O)(=O)C5CC5)c4)n3)ncc2-c2csc(C(C)(C)O)n2)CC1.

What is the InChIKey of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?

The InChIKey is MJTULUINBFFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N9O3S2/c1-28(2,38)27-34-23(16-41-27)21-14-31-25(12-22(21)33-19-6-4-18(29-3)5-7-19)35-24-10-11-30-26(36-24)17-13-32-37(15-17)42(39,40)20-8-9-20/h10-16,18-20,29,38H,4-9H2,1-3H3,(H2,30,31,33,35,36).

What are the key properties of 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol?

2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol has a molecular weight of 609.78 g/mol, XLogP of 4.11, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[2-(1-cyclopropylsulfonylpyrazol-4-yl)pyrimidin-4-yl]amino]-4-[[4-(methylamino)cyclohexyl]amino]-3-pyridinyl]-1,3-thiazol-2-yl]propan-2-ol is sourced from PubChem (CID 167426228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).