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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[(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
SMILESCOC1(C(N)=O)CCC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)CC1[C@H](C)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=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
InChIKeyVXUMJLGANNUKOM-CJHNETMGSA-N
MW533.61 g/mol
LogP3.84
Rot. Bonds8

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 Name2-[(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 CID140783915
Molecular FormulaC27H32FN9O2
Molecular Weight533.61 g/mol
Exact Mass533.27
IUPAC Name2-[(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
SMILESCOC1(C(N)=O)CCC(c2cc(C)nc(Nc3cc(C)[nH]n3)n2)CC1[C@H](C)c1ccc(-n2cc(F)cn2)nc1
InChIInChI=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
InChIKeyVXUMJLGANNUKOM-CJHNETMGSA-N
XLogP3.84
TPSA149.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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).

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