(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide

C20H21ClFN5O3 — CID 11373886

IUPAC(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIInChI=1S/C20H21ClFN5O3/c1-27(16(9-28)19(23)29)8-11-6-12-15(7-17(11)30-2)24-10-25-20(12)26-14-5-3-4-13(21)18(14)22/h3-7,10,16,28H,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-/m0/s1
InChIKeyPFMSFEQGLHGUNF-INIZCTEOSA-N
MW433.87 g/mol
LogP2.45
Rot. Bonds8

About (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide (PubChem CID 11373886) has the molecular formula C20H21ClFN5O3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide
PubChem CID11373886
Molecular FormulaC20H21ClFN5O3
Molecular Weight433.87 g/mol
Exact Mass433.13
IUPAC Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIInChI=1S/C20H21ClFN5O3/c1-27(16(9-28)19(23)29)8-11-6-12-15(7-17(11)30-2)24-10-25-20(12)26-14-5-3-4-13(21)18(14)22/h3-7,10,16,28H,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-/m0/s1
InChIKeyPFMSFEQGLHGUNF-INIZCTEOSA-N
XLogP2.45
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.87
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide (CID 11373886) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide?
The InChIKey is PFMSFEQGLHGUNF-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21ClFN5O3/c1-27(16(9-28)19(23)29)8-11-6-12-15(7-17(11)30-2)24-10-25-20(12)26-14-5-3-4-13(21)18(14)22/h3-7,10,16,28H,8-9H2,1-2H3,(H2,23,29)(H,24,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide?
(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide has a molecular weight of 433.87 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-hydroxypropanamide is sourced from PubChem (CID 11373886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).