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

C21H23ClFN5O3 — CID 11719305

IUPAC(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide
SMILESCOC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C21H23ClFN5O3/c1-28(17(10-30-2)20(24)29)9-12-7-13-16(8-18(12)31-3)25-11-26-21(13)27-15-6-4-5-14(22)19(15)23/h4-8,11,17H,9-10H2,1-3H3,(H2,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyLJNUYDJKKBIGJB-KRWDZBQOSA-N
MW447.90 g/mol
LogP3.11
Rot. Bonds9

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

(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide (PubChem CID 11719305) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide
PubChem CID11719305
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide
SMILESCOC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIInChI=1S/C21H23ClFN5O3/c1-28(17(10-30-2)20(24)29)9-12-7-13-16(8-18(12)31-3)25-11-26-21(13)27-15-6-4-5-14(22)19(15)23/h4-8,11,17H,9-10H2,1-3H3,(H2,24,29)(H,25,26,27)/t17-/m0/s1
InChIKeyLJNUYDJKKBIGJB-KRWDZBQOSA-N
XLogP3.11
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 11488320
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CID 156414
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CID 156413
CID 156413
CID 56933206
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CID 10163178
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CID 22225683
CID 22225683
CID 74766095
CID 74766095
CID 57519532
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CID 57519523
CID 57519523
CID 70693519
CID 70693519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide?
The IUPAC name of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide (CID 11719305) is (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide.
What is the SMILES notation for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide?
The canonical SMILES for (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide is COC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC.
What is the InChIKey of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide?
The InChIKey is LJNUYDJKKBIGJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-28(17(10-30-2)20(24)29)9-12-7-13-16(8-18(12)31-3)25-11-26-21(13)27-15-6-4-5-14(22)19(15)23/h4-8,11,17H,9-10H2,1-3H3,(H2,24,29)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide?
(2S)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]-3-methoxypropanamide has a molecular weight of 447.90 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 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-methoxypropanamide is sourced from PubChem (CID 11719305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).