(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C29H31N7O7 — CID 142692976

IUPAC(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31N7O7/c1-29(2,3)43-28(40)35-20(26(38)39)10-11-42-23-13-21-19(12-22(23)41-4)24(33-16-32-21)34-18-14-30-27(31-15-18)36-25(37)17-8-6-5-7-9-17/h5-9,12-16,20H,10-11H2,1-4H3,(H,35,40)(H,38,39)(H,32,33,34)(H,30,31,36,37)/t20-/m0/s1
InChIKeyBOMFTDDLZMDGNN-FQEVSTJZSA-N
MW589.61 g/mol
LogP4.17
Rot. Bonds11

About (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 142692976) has the molecular formula C29H31N7O7 and a molecular weight of 589.61 g/mol. Its IUPAC name is (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID142692976
Molecular FormulaC29H31N7O7
Molecular Weight589.61 g/mol
Exact Mass589.23
IUPAC Name(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCOc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H31N7O7/c1-29(2,3)43-28(40)35-20(26(38)39)10-11-42-23-13-21-19(12-22(23)41-4)24(33-16-32-21)34-18-14-30-27(31-15-18)36-25(37)17-8-6-5-7-9-17/h5-9,12-16,20H,10-11H2,1-4H3,(H,35,40)(H,38,39)(H,32,33,34)(H,30,31,36,37)/t20-/m0/s1
InChIKeyBOMFTDDLZMDGNN-FQEVSTJZSA-N
XLogP4.17
TPSA186.78 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-{5-[(7-{[(2S)-2-Hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-YL)amino]pyrimidin-2-YL}benzamide
CID 5494424
4-(4-(N-benzoylamino)anilino)-6-methoxy-7-(3-(1-morpholino)propoxy)quinazoline
CID 9914412
3-chloro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 11519624
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646072
3-chloro-4-fluoro-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646074
Aurora Kinase Inhibitor II
CID 6610278
N-(3-{[7-Methoxy-6-(2-Pyrrolidin-1-Ylethoxy)quinazolin-4-Yl]amino}-4-Methylphenyl)-2-Morpholin-4-Ylisonicotinamide
CID 5327065
N-[2-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-5-yl]benzamide
CID 23646073
3-bromo-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]-4-methylbenzamide
CID 23646075
4-ethyl-N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]benzamide
CID 23646076
N-[5-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-yl}amino)pyrimidin-2-yl]pyridine-4-carboxamide
CID 23646077
Pentanamide, N-[5-[[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]amino]-2-pyrimidinyl]-
CID 23646078

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 142692976) is (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OCC[C@H](NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is BOMFTDDLZMDGNN-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H31N7O7/c1-29(2,3)43-28(40)35-20(26(38)39)10-11-42-23-13-21-19(12-22(23)41-4)24(33-16-32-21)34-18-14-30-27(31-15-18)36-25(37)17-8-6-5-7-9-17/h5-9,12-16,20H,10-11H2,1-4H3,(H,35,40)(H,38,39)(H,32,33,34)(H,30,31,36,37)/t20-/m0/s1.
What are the key properties of (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 589.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(2-benzamidopyrimidin-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 142692976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).