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

C20H21ClFN5O2 — CID 11531799

IUPAC(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIInChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-7-13-16(8-17(12)29-3)24-10-25-20(13)26-15-6-4-5-14(21)18(15)22/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1
InChIKeyLIXBPKCPMMFCNP-LLVKDONJSA-N
MW417.87 g/mol
LogP3.48
Rot. Bonds7

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

(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide (PubChem CID 11531799) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide
PubChem CID11531799
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIInChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-7-13-16(8-17(12)29-3)24-10-25-20(13)26-15-6-4-5-14(21)18(15)22/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1
InChIKeyLIXBPKCPMMFCNP-LLVKDONJSA-N
XLogP3.48
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide?
The IUPAC name of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide (CID 11531799) is (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide.
What is the SMILES notation for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide?
The canonical SMILES for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O.
What is the InChIKey of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide?
The InChIKey is LIXBPKCPMMFCNP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21ClFN5O2/c1-11(19(23)28)27(2)9-12-7-13-16(8-17(12)29-3)24-10-25-20(13)26-15-6-4-5-14(21)18(15)22/h4-8,10-11H,9H2,1-3H3,(H2,23,28)(H,24,25,26)/t11-/m1/s1.
What are the key properties of (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide?
(2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide has a molecular weight of 417.87 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl-methylamino]propanamide is sourced from PubChem (CID 11531799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).