N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide

C30H30N8O3 — CID 67185689

IUPACN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cnco2)n1C
InChIInChI=1S/C30H30N8O3/c1-20-27(29(40)38(37(20)4)18-25-16-31-19-41-25)28(39)32-13-5-6-21-9-12-26-23(14-21)15-33-30(35-26)34-24-10-7-22(8-11-24)17-36(2)3/h7-12,14-16,19H,13,17-18H2,1-4H3,(H,32,39)(H,33,34,35)
InChIKeyQRWZGBMXKZRMAL-UHFFFAOYSA-N
MW550.62 g/mol
LogP3.06
Rot. Bonds8

About N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide

N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide (PubChem CID 67185689) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide
PubChem CID67185689
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cnco2)n1C
InChIInChI=1S/C30H30N8O3/c1-20-27(29(40)38(37(20)4)18-25-16-31-19-41-25)28(39)32-13-5-6-21-9-12-26-23(14-21)15-33-30(35-26)34-24-10-7-22(8-11-24)17-36(2)3/h7-12,14-16,19H,13,17-18H2,1-4H3,(H,32,39)(H,33,34,35)
InChIKeyQRWZGBMXKZRMAL-UHFFFAOYSA-N
XLogP3.06
TPSA123.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide?
The IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide (CID 67185689) is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide?
The canonical SMILES for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cnco2)n1C.
What is the InChIKey of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide?
The InChIKey is QRWZGBMXKZRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-20-27(29(40)38(37(20)4)18-25-16-31-19-41-25)28(39)32-13-5-6-21-9-12-26-23(14-21)15-33-30(35-26)34-24-10-7-22(8-11-24)17-36(2)3/h7-12,14-16,19H,13,17-18H2,1-4H3,(H,32,39)(H,33,34,35).
What are the key properties of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide?
N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-2-(1,3-oxazol-5-ylmethyl)-3-oxopyrazole-4-carboxamide is sourced from PubChem (CID 67185689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).