N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide

C23H22ClFN6O2 — CID 122172687

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
SMILESCC(CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1
InChIInChI=1S/C23H22ClFN6O2/c1-13(12-32)28-23-26-9-16-4-3-15(8-20(16)29-23)22(33)30-21(17-10-27-31(2)11-17)14-5-6-18(24)19(25)7-14/h3-11,13,21,32H,12H2,1-2H3,(H,30,33)(H,26,28,29)/t13?,21-/m0/s1
InChIKeyKJYWWRQXFYFUCA-KCSFHACMSA-N
MW468.92 g/mol
LogP3.47
Rot. Bonds7

About N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide

N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide (PubChem CID 122172687) has the molecular formula C23H22ClFN6O2 and a molecular weight of 468.92 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
PubChem CID122172687
Molecular FormulaC23H22ClFN6O2
Molecular Weight468.92 g/mol
Exact Mass468.15
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide
SMILESCC(CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1
InChIInChI=1S/C23H22ClFN6O2/c1-13(12-32)28-23-26-9-16-4-3-15(8-20(16)29-23)22(33)30-21(17-10-27-31(2)11-17)14-5-6-18(24)19(25)7-14/h3-11,13,21,32H,12H2,1-2H3,(H,30,33)(H,26,28,29)/t13?,21-/m0/s1
InChIKeyKJYWWRQXFYFUCA-KCSFHACMSA-N
XLogP3.47
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.92
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide (CID 122172687) is N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide is CC(CO)Nc1ncc2ccc(C(=O)N[C@@H](c3ccc(Cl)c(F)c3)c3cnn(C)c3)cc2n1.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide?
The InChIKey is KJYWWRQXFYFUCA-KCSFHACMSA-N. The full InChI is InChI=1S/C23H22ClFN6O2/c1-13(12-32)28-23-26-9-16-4-3-15(8-20(16)29-23)22(33)30-21(17-10-27-31(2)11-17)14-5-6-18(24)19(25)7-14/h3-11,13,21,32H,12H2,1-2H3,(H,30,33)(H,26,28,29)/t13?,21-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide has a molecular weight of 468.92 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1-hydroxypropan-2-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 122172687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).