(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide

C19H19ClFN5O2 — CID 141260195

IUPAC(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide
SMILES[2H]CN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O)[C@@H](C)C(N)=O
InChIInChI=1S/C19H19ClFN5O2/c1-10(18(22)28)26(2)8-11-6-12-15(7-16(11)27)23-9-24-19(12)25-14-5-3-4-13(20)17(14)21/h3-7,9-10,27H,8H2,1-2H3,(H2,22,28)(H,23,24,25)/t10-/m0/s1/i2D
InChIKeyXTGGUBPMKCCYLE-HZQQZBLJSA-N
MW404.85 g/mol
LogP3.18
Rot. Bonds7

About (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide (PubChem CID 141260195) has the molecular formula C19H19ClFN5O2 and a molecular weight of 404.85 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide
PubChem CID141260195
Molecular FormulaC19H19ClFN5O2
Molecular Weight404.85 g/mol
Exact Mass404.13
IUPAC Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide
SMILES[2H]CN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O)[C@@H](C)C(N)=O
InChIInChI=1S/C19H19ClFN5O2/c1-10(18(22)28)26(2)8-11-6-12-15(7-16(11)27)23-9-24-19(12)25-14-5-3-4-13(20)17(14)21/h3-7,9-10,27H,8H2,1-2H3,(H2,22,28)(H,23,24,25)/t10-/m0/s1/i2D
InChIKeyXTGGUBPMKCCYLE-HZQQZBLJSA-N
XLogP3.18
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]methyl-methylamino]propanamide
CID 11698329
1-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]cyclopent-3-ene-1-carboxamide
CID 11597705
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
3-[1-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]propan-2-ylamino]azetidine-3-carboxamide
CID 69283793
(2S)-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]-2-(propan-2-ylamino)propanamide
CID 69046767
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 138513770
N-[4-(3-chloro-2-fluoroanilino)-7-fluoroquinazolin-6-yl]hydroxylamine
CID 130227832
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
4-N-(3-chloro-2-fluorophenyl)-7-(2-methoxyethoxy)quinazoline-4,6-diamine
CID 142692093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide (CID 141260195) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide is [2H]CN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1O)[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide?
The InChIKey is XTGGUBPMKCCYLE-HZQQZBLJSA-N. The full InChI is InChI=1S/C19H19ClFN5O2/c1-10(18(22)28)26(2)8-11-6-12-15(7-16(11)27)23-9-24-19(12)25-14-5-3-4-13(20)17(14)21/h3-7,9-10,27H,8H2,1-2H3,(H2,22,28)(H,23,24,25)/t10-/m0/s1/i2D.
What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide?
(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide has a molecular weight of 404.85 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-hydroxyquinazolin-6-yl]methyl-(deuteriomethyl)amino]propanamide is sourced from PubChem (CID 141260195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).