4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

C32H34FN9O2 — CID 155753750

IUPAC4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CC1
InChIInChI=1S/C32H34FN9O2/c1-19(22-9-10-28(34-16-22)42-18-23(33)17-35-42)36-31(43)32(44-2)13-11-21(12-14-32)29-37-25-6-4-3-5-24(25)30(39-29)38-27-15-26(40-41-27)20-7-8-20/h3-6,9-10,15-21H,7-8,11-14H2,1-2H3,(H,36,43)(H2,37,38,39,40,41)/t19-,21?,32?/m0/s1
InChIKeyIXPLGIMAHAPTOT-USNNOTDGSA-N
MW595.68 g/mol
LogP5.61
Rot. Bonds9

About 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide

4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (PubChem CID 155753750) has the molecular formula C32H34FN9O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
PubChem CID155753750
Molecular FormulaC32H34FN9O2
Molecular Weight595.68 g/mol
Exact Mass595.28
IUPAC Name4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CC1
InChIInChI=1S/C32H34FN9O2/c1-19(22-9-10-28(34-16-22)42-18-23(33)17-35-42)36-31(43)32(44-2)13-11-21(12-14-32)29-37-25-6-4-3-5-24(25)30(39-29)38-27-15-26(40-41-27)20-7-8-20/h3-6,9-10,15-21H,7-8,11-14H2,1-2H3,(H,36,43)(H2,37,38,39,40,41)/t19-,21?,32?/m0/s1
InChIKeyIXPLGIMAHAPTOT-USNNOTDGSA-N
XLogP5.61
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[5,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
CID 167189448
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-oxophthalazin-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 155753671
4-[1-(3,3-difluorocyclobutyl)-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-1-methoxy-N-[(1S)-1-[6-(4-methylpyrazol-1-yl)-3-pyridinyl]ethyl]cyclohexane-1-carboxamide
CID 170035369
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]dioxolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
CID 164829955
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-[1,3]thiazolo[4,5-c]pyridin-4-yl]cyclohexane-1-carboxamide
CID 164829948
4-[3-cyano-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 164829914
4-[1-ethyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]-N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 168853548
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
N-[(1S)-1-[5-(4-fluoropyrazol-1-yl)pyrazin-2-yl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propylpyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1-carboxamide
CID 168853524
4-[3-cyano-4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2,3-dihydropyridin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide
CID 167189432
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclopentane-1-carboxamide
CID 134216899
tris(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[3-[(5-methyl-1H-pyrazol-3-yl)amino]-8-oxo-7H-2,7-naphthyridin-1-yl]cyclohexane-1-carboxamide);tris(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[6-[(5-methyl-1H-pyrazol-3-yl)amino]-4-oxo-3H-pyrido[3,4-d]pyrimidin-8-yl]cyclohexane-1-carboxamide);tris(N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[7-[(5-methyl-1H-pyrazol-3-yl)amino]pyrido[3,4-b]pyrazin-5-yl]cyclohexane-1-carboxamide);methane;sulfane
CID 167695056

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide (CID 155753750) is 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)CC1.
What is the InChIKey of 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
The InChIKey is IXPLGIMAHAPTOT-USNNOTDGSA-N. The full InChI is InChI=1S/C32H34FN9O2/c1-19(22-9-10-28(34-16-22)42-18-23(33)17-35-42)36-31(43)32(44-2)13-11-21(12-14-32)29-37-25-6-4-3-5-24(25)30(39-29)38-27-15-26(40-41-27)20-7-8-20/h3-6,9-10,15-21H,7-8,11-14H2,1-2H3,(H,36,43)(H2,37,38,39,40,41)/t19-,21?,32?/m0/s1.
What are the key properties of 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide?
4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide has a molecular weight of 595.68 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxycyclohexane-1-carboxamide is sourced from PubChem (CID 155753750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).