(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

C34H43N9O4 — CID 66608555

IUPAC(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(Cn4ccnc4)cc3)ncnc2cc1OC
InChIInChI=1S/C34H43N9O4/c1-21(35-4)31(44)41-29(33(46)42-32(45)26-7-6-12-37-26)34(2,3)17-23-15-25-27(16-28(23)47-5)38-19-39-30(25)40-24-10-8-22(9-11-24)18-43-14-13-36-20-43/h8-11,13-16,19-21,26,29,35,37H,6-7,12,17-18H2,1-5H3,(H,41,44)(H,38,39,40)(H,42,45,46)/t21-,26-,29+/m0/s1
InChIKeyWLCJNUPBSYZMLT-YRKLHJTHSA-N
MW641.78 g/mol
LogP2.68
Rot. Bonds13

About (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 66608555) has the molecular formula C34H43N9O4 and a molecular weight of 641.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
PubChem CID66608555
Molecular FormulaC34H43N9O4
Molecular Weight641.78 g/mol
Exact Mass641.34
IUPAC Name(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(Cn4ccnc4)cc3)ncnc2cc1OC
InChIInChI=1S/C34H43N9O4/c1-21(35-4)31(44)41-29(33(46)42-32(45)26-7-6-12-37-26)34(2,3)17-23-15-25-27(16-28(23)47-5)38-19-39-30(25)40-24-10-8-22(9-11-24)18-43-14-13-36-20-43/h8-11,13-16,19-21,26,29,35,37H,6-7,12,17-18H2,1-5H3,(H,41,44)(H,38,39,40)(H,42,45,46)/t21-,26-,29+/m0/s1
InChIKeyWLCJNUPBSYZMLT-YRKLHJTHSA-N
XLogP2.68
TPSA164.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.78
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide (CID 66608555) is (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)NC(=O)[C@@H]1CCCN1)C(C)(C)Cc1cc2c(Nc3ccc(Cn4ccnc4)cc3)ncnc2cc1OC.
What is the InChIKey of (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is WLCJNUPBSYZMLT-YRKLHJTHSA-N. The full InChI is InChI=1S/C34H43N9O4/c1-21(35-4)31(44)41-29(33(46)42-32(45)26-7-6-12-37-26)34(2,3)17-23-15-25-27(16-28(23)47-5)38-19-39-30(25)40-24-10-8-22(9-11-24)18-43-14-13-36-20-43/h8-11,13-16,19-21,26,29,35,37H,6-7,12,17-18H2,1-5H3,(H,41,44)(H,38,39,40)(H,42,45,46)/t21-,26-,29+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 641.78 g/mol, XLogP of 2.68, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-[4-[4-(imidazol-1-ylmethyl)anilino]-7-methoxyquinazolin-6-yl]-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).