3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C31H27F3N6O3 — CID 77164915

IUPAC3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(NC(C)CO)nc2c1-c1cccnc1
InChIInChI=1S/C31H27F3N6O3/c1-17-6-7-19(29(42)39-25-13-22(8-10-36-25)31(32,33)34)11-23(17)24-12-21-15-37-30(38-18(2)16-41)40-27(21)26(28(24)43-3)20-5-4-9-35-14-20/h4-15,18,41H,16H2,1-3H3,(H,36,39,42)(H,37,38,40)
InChIKeyPFXGCXBJQIZBNQ-UHFFFAOYSA-N
MW588.59 g/mol
LogP6.13
Rot. Bonds8

About 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 77164915) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID77164915
Molecular FormulaC31H27F3N6O3
Molecular Weight588.59 g/mol
Exact Mass588.21
IUPAC Name3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(NC(C)CO)nc2c1-c1cccnc1
InChIInChI=1S/C31H27F3N6O3/c1-17-6-7-19(29(42)39-25-13-22(8-10-36-25)31(32,33)34)11-23(17)24-12-21-15-37-30(38-18(2)16-41)40-27(21)26(28(24)43-3)20-5-4-9-35-14-20/h4-15,18,41H,16H2,1-3H3,(H,36,39,42)(H,37,38,40)
InChIKeyPFXGCXBJQIZBNQ-UHFFFAOYSA-N
XLogP6.13
TPSA122.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.59
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
US8653087, III-148
CID 68035844
US8653087, III-410
CID 68036188
US10927111, Example 68
CID 155253651
US11866436, Example 84
CID 164915150
N-[3-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]oxy-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 134139846
US8653087, III-154
CID 46181740
US8653087, III-535
CID 68036366
4-methoxy-N-[4-methyl-3-[[6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 68039417
4-methoxy-N-[3-[(6-methoxypyrimido[5,4-d]pyrimidin-4-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 68039428
US8653087, III-540
CID 68039566
N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247591

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 77164915) is 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is COc1c(-c2cc(C(=O)Nc3cc(C(F)(F)F)ccn3)ccc2C)cc2cnc(NC(C)CO)nc2c1-c1cccnc1.
What is the InChIKey of 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PFXGCXBJQIZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O3/c1-17-6-7-19(29(42)39-25-13-22(8-10-36-25)31(32,33)34)11-23(17)24-12-21-15-37-30(38-18(2)16-41)40-27(21)26(28(24)43-3)20-5-4-9-35-14-20/h4-15,18,41H,16H2,1-3H3,(H,36,39,42)(H,37,38,40).
What are the key properties of 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 588.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxypropan-2-ylamino)-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 77164915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).