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

C31H27F3N6O3 — CID 66898257

IUPAC3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](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)/t18-/m0/s1
InChIKeyPFXGCXBJQIZBNQ-SFHVURJKSA-N
MW588.59 g/mol
LogP6.13
Rot. Bonds8

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

3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 66898257) has the molecular formula C31H27F3N6O3 and a molecular weight of 588.59 g/mol. Its IUPAC name is 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID66898257
Molecular FormulaC31H27F3N6O3
Molecular Weight588.59 g/mol
Exact Mass588.21
IUPAC Name3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](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)/t18-/m0/s1
InChIKeyPFXGCXBJQIZBNQ-SFHVURJKSA-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

Analyze 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 66898257) is 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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(N[C@@H](C)CO)nc2c1-c1cccnc1.
What is the InChIKey of 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PFXGCXBJQIZBNQ-SFHVURJKSA-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)/t18-/m0/s1.
What are the key properties of 3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
3-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-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-[[(2S)-1-hydroxypropan-2-yl]amino]-7-methoxy-8-pyridin-3-ylquinazolin-6-yl]-4-methyl-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 66898257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).