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

C25H24F2N6O3 — CID 71247692

IUPAC5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4COC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H24F2N6O3/c1-33-11-17(9-30-33)23(15-3-4-22(35-2)20(27)5-15)32-24(34)16-6-19(26)18-10-29-25(31-21(18)7-16)28-8-14-12-36-13-14/h3-7,9-11,14,23H,8,12-13H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1
InChIKeySNFVBUXXVRWLLK-QHCPKHFHSA-N
MW494.50 g/mol
LogP3.23
Rot. Bonds8

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

5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide (PubChem CID 71247692) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide
PubChem CID71247692
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4COC4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H24F2N6O3/c1-33-11-17(9-30-33)23(15-3-4-22(35-2)20(27)5-15)32-24(34)16-6-19(26)18-10-29-25(31-21(18)7-16)28-8-14-12-36-13-14/h3-7,9-11,14,23H,8,12-13H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1
InChIKeySNFVBUXXVRWLLK-QHCPKHFHSA-N
XLogP3.23
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide (CID 71247692) is 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NCC4COC4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide?
The InChIKey is SNFVBUXXVRWLLK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-33-11-17(9-30-33)23(15-3-4-22(35-2)20(27)5-15)32-24(34)16-6-19(26)18-10-29-25(31-21(18)7-16)28-8-14-12-36-13-14/h3-7,9-11,14,23H,8,12-13H2,1-2H3,(H,32,34)(H,28,29,31)/t23-/m0/s1.
What are the key properties of 5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide has a molecular weight of 494.50 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 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-(oxetan-3-ylmethylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).