5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide

C24H24F2N6O3 — CID 71247478

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(N[C@@H](C)CO)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H24F2N6O3/c1-13(12-33)29-24-27-10-17-18(25)7-15(8-20(17)30-24)23(34)31-22(16-9-28-32(2)11-16)14-4-5-21(35-3)19(26)6-14/h4-11,13,22,33H,12H2,1-3H3,(H,31,34)(H,27,29,30)/t13-,22-/m0/s1
InChIKeyAAEMNJKYSOIGGD-XMHCIUCPSA-N
MW482.49 g/mol
LogP2.96
Rot. Bonds8

About 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide (PubChem CID 71247478) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide
PubChem CID71247478
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(N[C@@H](C)CO)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C24H24F2N6O3/c1-13(12-33)29-24-27-10-17-18(25)7-15(8-20(17)30-24)23(34)31-22(16-9-28-32(2)11-16)14-4-5-21(35-3)19(26)6-14/h4-11,13,22,33H,12H2,1-3H3,(H,31,34)(H,27,29,30)/t13-,22-/m0/s1
InChIKeyAAEMNJKYSOIGGD-XMHCIUCPSA-N
XLogP2.96
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide (CID 71247478) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(N[C@@H](C)CO)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide?
The InChIKey is AAEMNJKYSOIGGD-XMHCIUCPSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13(12-33)29-24-27-10-17-18(25)7-15(8-20(17)30-24)23(34)31-22(16-9-28-32(2)11-16)14-4-5-21(35-3)19(26)6-14/h4-11,13,22,33H,12H2,1-3H3,(H,31,34)(H,27,29,30)/t13-,22-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide has a molecular weight of 482.49 g/mol, XLogP of 2.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[[(2S)-1-hydroxypropan-2-yl]amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).