1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C31H39N9O4 — CID 66609695

IUPAC1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc4[nH]ncc4c3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C31H39N9O4/c1-17(32-5)28(41)38-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)37-23-13-20-22(14-25(23)44-6)33-16-34-27(20)36-19-9-10-21-18(12-19)15-35-39-21/h9-10,12-17,24,26,32H,7-8,11H2,1-6H3,(H,35,39)(H,37,42)(H,38,41)(H,33,34,36)
InChIKeySZDFWJWOBUGDCC-UHFFFAOYSA-N
MW601.71 g/mol
LogP3.33
Rot. Bonds9

About 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66609695) has the molecular formula C31H39N9O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID66609695
Molecular FormulaC31H39N9O4
Molecular Weight601.71 g/mol
Exact Mass601.31
IUPAC Name1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc4[nH]ncc4c3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C31H39N9O4/c1-17(32-5)28(41)38-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)37-23-13-20-22(14-25(23)44-6)33-16-34-27(20)36-19-9-10-21-18(12-19)15-35-39-21/h9-10,12-17,24,26,32H,7-8,11H2,1-6H3,(H,35,39)(H,37,42)(H,38,41)(H,33,34,36)
InChIKeySZDFWJWOBUGDCC-UHFFFAOYSA-N
XLogP3.33
TPSA166.26 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.71
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66609695) is 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc4[nH]ncc4c3)ncnc2cc1OC)C(C)(C)C.
What is the InChIKey of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is SZDFWJWOBUGDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O4/c1-17(32-5)28(41)38-26(31(2,3)4)30(43)40-11-7-8-24(40)29(42)37-23-13-20-22(14-25(23)44-6)33-16-34-27(20)36-19-9-10-21-18(12-19)15-35-39-21/h9-10,12-17,24,26,32H,7-8,11H2,1-6H3,(H,35,39)(H,37,42)(H,38,41)(H,33,34,36).
What are the key properties of 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 601.71 g/mol, XLogP of 3.33, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-[4-(1H-indazol-5-ylamino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).