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

C30H32FN9O2 — CID 164829918

IUPACN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)CC1
InChIInChI=1S/C30H32FN9O2/c1-18-14-25(39-38-18)36-28-23-6-4-5-7-24(23)35-27(37-28)20-10-12-30(42-3,13-11-20)29(41)34-19(2)21-8-9-26(32-15-21)40-17-22(31)16-33-40/h4-9,14-17,19-20H,10-13H2,1-3H3,(H,34,41)(H2,35,36,37,38,39)/t19-,20?,30?/m0/s1
InChIKeyQSNJJJYIYTYBBY-BVSSOPRRSA-N
MW569.65 g/mol
LogP5.04
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]quinazolin-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]quinazolin-2-yl]cyclohexane-1-carboxamide (PubChem CID 164829918) has the molecular formula C30H32FN9O2 and a molecular weight of 569.65 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]quinazolin-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]quinazolin-2-yl]cyclohexane-1-carboxamide
PubChem CID164829918
Molecular FormulaC30H32FN9O2
Molecular Weight569.65 g/mol
Exact Mass569.27
IUPAC NameN-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]cyclohexane-1-carboxamide
SMILESCOC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)CC1
InChIInChI=1S/C30H32FN9O2/c1-18-14-25(39-38-18)36-28-23-6-4-5-7-24(23)35-27(37-28)20-10-12-30(42-3,13-11-20)29(41)34-19(2)21-8-9-26(32-15-21)40-17-22(31)16-33-40/h4-9,14-17,19-20H,10-13H2,1-3H3,(H,34,41)(H2,35,36,37,38,39)/t19-,20?,30?/m0/s1
InChIKeyQSNJJJYIYTYBBY-BVSSOPRRSA-N
XLogP5.04
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-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]quinazolin-2-yl]cyclohexane-1-carboxamide (CID 164829918) is N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]quinazolin-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]quinazolin-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]quinazolin-2-yl]cyclohexane-1-carboxamide is COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(Nc3cc(C)[nH]n3)c3ccccc3n2)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]quinazolin-2-yl]cyclohexane-1-carboxamide?
The InChIKey is QSNJJJYIYTYBBY-BVSSOPRRSA-N. The full InChI is InChI=1S/C30H32FN9O2/c1-18-14-25(39-38-18)36-28-23-6-4-5-7-24(23)35-27(37-28)20-10-12-30(42-3,13-11-20)29(41)34-19(2)21-8-9-26(32-15-21)40-17-22(31)16-33-40/h4-9,14-17,19-20H,10-13H2,1-3H3,(H,34,41)(H2,35,36,37,38,39)/t19-,20?,30?/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]quinazolin-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]quinazolin-2-yl]cyclohexane-1-carboxamide has a molecular weight of 569.65 g/mol, XLogP of 5.04, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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]quinazolin-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 164829918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).