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

C32H32N8O2 — CID 67185792

IUPACN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccnc2)n1C
InChIInChI=1S/C32H32N8O2/c1-22-29(31(42)40(39(22)4)21-25-8-5-15-33-18-25)30(41)34-16-6-7-23-11-14-28-26(17-23)19-35-32(37-28)36-27-12-9-24(10-13-27)20-38(2)3/h5,8-15,17-19H,16,20-21H2,1-4H3,(H,34,41)(H,35,36,37)
InChIKeyQWUSVXWYWSYGQK-UHFFFAOYSA-N
MW560.66 g/mol
LogP3.47
Rot. Bonds8

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

N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (PubChem CID 67185792) has the molecular formula C32H32N8O2 and a molecular weight of 560.66 g/mol. Its IUPAC name is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
PubChem CID67185792
Molecular FormulaC32H32N8O2
Molecular Weight560.66 g/mol
Exact Mass560.26
IUPAC NameN-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccnc2)n1C
InChIInChI=1S/C32H32N8O2/c1-22-29(31(42)40(39(22)4)21-25-8-5-15-33-18-25)30(41)34-16-6-7-23-11-14-28-26(17-23)19-35-32(37-28)36-27-12-9-24(10-13-27)20-38(2)3/h5,8-15,17-19H,16,20-21H2,1-4H3,(H,34,41)(H,35,36,37)
InChIKeyQWUSVXWYWSYGQK-UHFFFAOYSA-N
XLogP3.47
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.66
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide (CID 67185792) is N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is Cc1c(C(=O)NCC#Cc2ccc3nc(Nc4ccc(CN(C)C)cc4)ncc3c2)c(=O)n(Cc2cccnc2)n1C.
What is the InChIKey of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is QWUSVXWYWSYGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O2/c1-22-29(31(42)40(39(22)4)21-25-8-5-15-33-18-25)30(41)34-16-6-7-23-11-14-28-26(17-23)19-35-32(37-28)36-27-12-9-24(10-13-27)20-38(2)3/h5,8-15,17-19H,16,20-21H2,1-4H3,(H,34,41)(H,35,36,37).
What are the key properties of N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide?
N-[3-[2-[4-[(dimethylamino)methyl]anilino]quinazolin-6-yl]prop-2-ynyl]-1,5-dimethyl-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-3-oxo-2-(pyridin-3-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 67185792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).