(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide

C21H21ClFN5O2 — CID 11546457

IUPAC(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H21ClFN5O2/c1-30-19-9-17-14(7-12(19)10-28-6-2-3-18(28)20(24)29)21(26-11-25-17)27-13-4-5-16(23)15(22)8-13/h4-5,7-9,11,18H,2-3,6,10H2,1H3,(H2,24,29)(H,25,26,27)/t18-/m0/s1
InChIKeyVFRFZAHRSWUZQO-SFHVURJKSA-N
MW429.88 g/mol
LogP3.62
Rot. Bonds6

About (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 11546457) has the molecular formula C21H21ClFN5O2 and a molecular weight of 429.88 g/mol. Its IUPAC name is (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID11546457
Molecular FormulaC21H21ClFN5O2
Molecular Weight429.88 g/mol
Exact Mass429.14
IUPAC Name(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIInChI=1S/C21H21ClFN5O2/c1-30-19-9-17-14(7-12(19)10-28-6-2-3-18(28)20(24)29)21(26-11-25-17)27-13-4-5-16(23)15(22)8-13/h4-5,7-9,11,18H,2-3,6,10H2,1H3,(H2,24,29)(H,25,26,27)/t18-/m0/s1
InChIKeyVFRFZAHRSWUZQO-SFHVURJKSA-N
XLogP3.62
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide (CID 11546457) is (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is VFRFZAHRSWUZQO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClFN5O2/c1-30-19-9-17-14(7-12(19)10-28-6-2-3-18(28)20(24)29)21(26-11-25-17)27-13-4-5-16(23)15(22)8-13/h4-5,7-9,11,18H,2-3,6,10H2,1H3,(H2,24,29)(H,25,26,27)/t18-/m0/s1.
What are the key properties of (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide?
(2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 429.88 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11546457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).