N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide

C41H50FN9O4 — CID 140610732

IUPACN-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)C1C(C(=O)Nc2cc3c(Nc4ccc(N5CCN(CC6CC6)CC5)c(F)c4)ncnc3cc2OC)=Cn2cccc21)C(C)(C)C
InChIInChI=1S/C41H50FN9O4/c1-24(43-5)39(53)48-37(41(2,3)4)36(52)35-28(22-51-13-7-8-33(35)51)40(54)47-31-19-27-30(20-34(31)55-6)44-23-45-38(27)46-26-11-12-32(29(42)18-26)50-16-14-49(15-17-50)21-25-9-10-25/h7-8,11-13,18-20,22-25,35,37,43H,9-10,14-17,21H2,1-6H3,(H,47,54)(H,48,53)(H,44,45,46)/t24-,35?,37+/m0/s1
InChIKeyIEANICSQLZKEJO-CZQJUTPSSA-N
MW751.91 g/mol
LogP5.14
Rot. Bonds13

About N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide

N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide (PubChem CID 140610732) has the molecular formula C41H50FN9O4 and a molecular weight of 751.91 g/mol. Its IUPAC name is N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide
PubChem CID140610732
Molecular FormulaC41H50FN9O4
Molecular Weight751.91 g/mol
Exact Mass751.40
IUPAC NameN-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)C1C(C(=O)Nc2cc3c(Nc4ccc(N5CCN(CC6CC6)CC5)c(F)c4)ncnc3cc2OC)=Cn2cccc21)C(C)(C)C
InChIInChI=1S/C41H50FN9O4/c1-24(43-5)39(53)48-37(41(2,3)4)36(52)35-28(22-51-13-7-8-33(35)51)40(54)47-31-19-27-30(20-34(31)55-6)44-23-45-38(27)46-26-11-12-32(29(42)18-26)50-16-14-49(15-17-50)21-25-9-10-25/h7-8,11-13,18-20,22-25,35,37,43H,9-10,14-17,21H2,1-6H3,(H,47,54)(H,48,53)(H,44,45,46)/t24-,35?,37+/m0/s1
InChIKeyIEANICSQLZKEJO-CZQJUTPSSA-N
XLogP5.14
TPSA145.75 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.91
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide?
The IUPAC name of N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide (CID 140610732) is N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide.
What is the SMILES notation for N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide?
The canonical SMILES for N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)C1C(C(=O)Nc2cc3c(Nc4ccc(N5CCN(CC6CC6)CC5)c(F)c4)ncnc3cc2OC)=Cn2cccc21)C(C)(C)C.
What is the InChIKey of N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide?
The InChIKey is IEANICSQLZKEJO-CZQJUTPSSA-N. The full InChI is InChI=1S/C41H50FN9O4/c1-24(43-5)39(53)48-37(41(2,3)4)36(52)35-28(22-51-13-7-8-33(35)51)40(54)47-31-19-27-30(20-34(31)55-6)44-23-45-38(27)46-26-11-12-32(29(42)18-26)50-16-14-49(15-17-50)21-25-9-10-25/h7-8,11-13,18-20,22-25,35,37,43H,9-10,14-17,21H2,1-6H3,(H,47,54)(H,48,53)(H,44,45,46)/t24-,35?,37+/m0/s1.
What are the key properties of N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide?
N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide has a molecular weight of 751.91 g/mol, XLogP of 5.14, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluoroanilino]-7-methoxyquinazolin-6-yl]-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-1H-pyrrolizine-2-carboxamide is sourced from PubChem (CID 140610732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).