N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide

C29H31FN10O2 — CID 164830002

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cncnc23)CC1
InChIInChI=1S/C29H31FN10O2/c1-17-10-24(39-38-17)36-23-11-21-12-31-16-33-26(21)27(37-23)19-6-8-29(42-3,9-7-19)28(41)35-18(2)20-4-5-25(32-13-20)40-15-22(30)14-34-40/h4-5,10-16,18-19H,6-9H2,1-3H3,(H,35,41)(H2,36,37,38,39)/t18-,19?,29?/m0/s1
InChIKeyZRCSMDKACQRTGV-PYJILBCDSA-N
MW570.63 g/mol
LogP4.44
Rot. Bonds8

About N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide (PubChem CID 164830002) has the molecular formula C29H31FN10O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide
PubChem CID164830002
Molecular FormulaC29H31FN10O2
Molecular Weight570.63 g/mol
Exact Mass570.26
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cncnc23)CC1
InChIInChI=1S/C29H31FN10O2/c1-17-10-24(39-38-17)36-23-11-21-12-31-16-33-26(21)27(37-23)19-6-8-29(42-3,9-7-19)28(41)35-18(2)20-4-5-25(32-13-20)40-15-22(30)14-34-40/h4-5,10-16,18-19H,6-9H2,1-3H3,(H,35,41)(H2,36,37,38,39)/t18-,19?,29?/m0/s1
InChIKeyZRCSMDKACQRTGV-PYJILBCDSA-N
XLogP4.44
TPSA148.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.63
LogP ≤ 54.44
H-Bond Donors ≤ 53
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]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide (CID 164830002) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)cc3cncnc23)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide?
The InChIKey is ZRCSMDKACQRTGV-PYJILBCDSA-N. The full InChI is InChI=1S/C29H31FN10O2/c1-17-10-24(39-38-17)36-23-11-21-12-31-16-33-26(21)27(37-23)19-6-8-29(42-3,9-7-19)28(41)35-18(2)20-4-5-25(32-13-20)40-15-22(30)14-34-40/h4-5,10-16,18-19H,6-9H2,1-3H3,(H,35,41)(H2,36,37,38,39)/t18-,19?,29?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide has a molecular weight of 570.63 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 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]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164830002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).