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

C27H32FN9O3 — CID 129088592

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(O)(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C27H32FN9O3/c1-16-11-21(33-22-12-17(2)35-36-22)34-24(31-16)26(39)7-9-27(40-4,10-8-26)25(38)32-18(3)19-5-6-23(29-13-19)37-15-20(28)14-30-37/h5-6,11-15,18,39H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,26?,27?/m0/s1
InChIKeyHUPRCRVYUDNYGV-VVYOJRGZSA-N
MW549.61 g/mol
LogP3.30
Rot. Bonds8

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 129088592) has the molecular formula C27H32FN9O3 and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID129088592
Molecular FormulaC27H32FN9O3
Molecular Weight549.61 g/mol
Exact Mass549.26
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(O)(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C27H32FN9O3/c1-16-11-21(33-22-12-17(2)35-36-22)34-24(31-16)26(39)7-9-27(40-4,10-8-26)25(38)32-18(3)19-5-6-23(29-13-19)37-15-20(28)14-30-37/h5-6,11-15,18,39H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,26?,27?/m0/s1
InChIKeyHUPRCRVYUDNYGV-VVYOJRGZSA-N
XLogP3.30
TPSA155.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 129088592) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(O)(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is HUPRCRVYUDNYGV-VVYOJRGZSA-N. The full InChI is InChI=1S/C27H32FN9O3/c1-16-11-21(33-22-12-17(2)35-36-22)34-24(31-16)26(39)7-9-27(40-4,10-8-26)25(38)32-18(3)19-5-6-23(29-13-19)37-15-20(28)14-30-37/h5-6,11-15,18,39H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,26?,27?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-4-hydroxy-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129088592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).