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

C28H30FN11O2 — CID 164829930

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3nccnc3n2)CC1
InChIInChI=1S/C28H30FN11O2/c1-16-12-21(39-38-16)35-26-23-25(31-11-10-30-23)36-24(37-26)18-6-8-28(42-3,9-7-18)27(41)34-17(2)19-4-5-22(32-13-19)40-15-20(29)14-33-40/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,34,41)(H2,31,35,36,37,38,39)/t17-,18?,28?/m0/s1
InChIKeyXPJPNTBINSMSNH-FESOMXASSA-N
MW571.62 g/mol
LogP3.83
Rot. Bonds8

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

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide (PubChem CID 164829930) has the molecular formula C28H30FN11O2 and a molecular weight of 571.62 g/mol. Its IUPAC name is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide
PubChem CID164829930
Molecular FormulaC28H30FN11O2
Molecular Weight571.62 g/mol
Exact Mass571.26
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3nccnc3n2)CC1
InChIInChI=1S/C28H30FN11O2/c1-16-12-21(39-38-16)35-26-23-25(31-11-10-30-23)36-24(37-26)18-6-8-28(42-3,9-7-18)27(41)34-17(2)19-4-5-22(32-13-19)40-15-20(29)14-33-40/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,34,41)(H2,31,35,36,37,38,39)/t17-,18?,28?/m0/s1
InChIKeyXPJPNTBINSMSNH-FESOMXASSA-N
XLogP3.83
TPSA161.31 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide (CID 164829930) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3nccnc3n2)CC1.
What is the InChIKey of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is XPJPNTBINSMSNH-FESOMXASSA-N. The full InChI is InChI=1S/C28H30FN11O2/c1-16-12-21(39-38-16)35-26-23-25(31-11-10-30-23)36-24(37-26)18-6-8-28(42-3,9-7-18)27(41)34-17(2)19-4-5-22(32-13-19)40-15-20(29)14-33-40/h4-5,10-15,17-18H,6-9H2,1-3H3,(H,34,41)(H2,31,35,36,37,38,39)/t17-,18?,28?/m0/s1.
What are the key properties of N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide?
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 571.62 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pteridin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).