2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide

C27H32FN9O2 — CID 140783915

About 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide (PubChem CID 140783915) has the molecular formula C27H32FN9O2 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 140783915
• Molecular Formula: C27H32FN9O2
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.27
• IUPAC Name: 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide
• SMILES: COC1(C(N)=O)CCC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)CC1[C@H](C)c1ccc(-n2cc(F)cn2)nc1
• InChI: InChI=1S/C27H32FN9O2/c1-15-9-22(33-26(32-15)34-23-10-16(2)35-36-23)18-7-8-27(39-4,25(29)38)21(11-18)17(3)19-5-6-24(30-12-19)37-14-20(28)13-31-37/h5-6,9-10,12-14,17-18,21H,7-8,11H2,1-4H3,(H2,29,38)(H2,32,33,34,35,36)/t17-,18?,21?,27?/m1/s1
• InChIKey: VXUMJLGANNUKOM-CJHNETMGSA-N
• XLogP: 3.84
• TPSA: 149.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide (CID 140783915) is 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide is COC1(C(N)=O)CCC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)CC1[C@H](C)c1ccc(-n2cc(F)cn2)nc1.

What is the InChIKey of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?

The InChIKey is VXUMJLGANNUKOM-CJHNETMGSA-N. The full InChI is InChI=1S/C27H32FN9O2/c1-15-9-22(33-26(32-15)34-23-10-16(2)35-36-23)18-7-8-27(39-4,25(29)38)21(11-18)17(3)19-5-6-24(30-12-19)37-14-20(28)13-31-37/h5-6,9-10,12-14,17-18,21H,7-8,11H2,1-4H3,(H2,29,38)(H2,32,33,34,35,36)/t17-,18?,21?,27?/m1/s1.

What are the key properties of 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide?

2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide has a molecular weight of 533.61 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140783915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).