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

C26H31FN10O2 — CID 129088588

IUPACN-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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)c2cnc(-n3cc(F)cn3)cn2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C26H31FN10O2/c1-15-9-21(33-22-10-16(2)35-36-22)34-24(31-15)18-5-7-26(39-4,8-6-18)25(38)32-17(3)20-12-29-23(13-28-20)37-14-19(27)11-30-37/h9-14,17-18H,5-8H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t17-,18?,26?/m0/s1
InChIKeyXXOKCDYJJPLKNI-MNDQGUFCSA-N
MW534.60 g/mol
LogP3.60
Rot. Bonds8

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

N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (PubChem CID 129088588) has the molecular formula C26H31FN10O2 and a molecular weight of 534.60 g/mol. Its IUPAC name is N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
PubChem CID129088588
Molecular FormulaC26H31FN10O2
Molecular Weight534.60 g/mol
Exact Mass534.26
IUPAC NameN-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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)c2cnc(-n3cc(F)cn3)cn2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1
InChIInChI=1S/C26H31FN10O2/c1-15-9-21(33-22-10-16(2)35-36-22)34-24(31-15)18-5-7-26(39-4,8-6-18)25(38)32-17(3)20-12-29-23(13-28-20)37-14-19(27)11-30-37/h9-14,17-18H,5-8H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t17-,18?,26?/m0/s1
InChIKeyXXOKCDYJJPLKNI-MNDQGUFCSA-N
XLogP3.60
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide (CID 129088588) is N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-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)c2cnc(-n3cc(F)cn3)cn2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1.
What is the InChIKey of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is XXOKCDYJJPLKNI-MNDQGUFCSA-N. The full InChI is InChI=1S/C26H31FN10O2/c1-15-9-21(33-22-10-16(2)35-36-22)34-24(31-15)18-5-7-26(39-4,8-6-18)25(38)32-17(3)20-12-29-23(13-28-20)37-14-19(27)11-30-37/h9-14,17-18H,5-8H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t17-,18?,26?/m0/s1.
What are the key properties of N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 534.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 129088588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).