N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide

C29H35N7O3 — CID 167060206

IUPACN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(CN4CCNCC4)c(OC)c3)nc3ccc(O)cc23)c1C
InChIInChI=1S/C29H35N7O3/c1-5-36-19(2)22(16-31-36)17-34(3)29(38)27-24-15-23(37)8-9-25(24)32-28(33-27)20-6-7-21(26(14-20)39-4)18-35-12-10-30-11-13-35/h6-9,14-16,30,37H,5,10-13,17-18H2,1-4H3
InChIKeyQOMDAVYJERQIKA-UHFFFAOYSA-N
MW529.65 g/mol
LogP3.21
Rot. Bonds8

About N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide (PubChem CID 167060206) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide
PubChem CID167060206
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC NameN-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide
SMILESCCn1ncc(CN(C)C(=O)c2nc(-c3ccc(CN4CCNCC4)c(OC)c3)nc3ccc(O)cc23)c1C
InChIInChI=1S/C29H35N7O3/c1-5-36-19(2)22(16-31-36)17-34(3)29(38)27-24-15-23(37)8-9-25(24)32-28(33-27)20-6-7-21(26(14-20)39-4)18-35-12-10-30-11-13-35/h6-9,14-16,30,37H,5,10-13,17-18H2,1-4H3
InChIKeyQOMDAVYJERQIKA-UHFFFAOYSA-N
XLogP3.21
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(oxan-4-ylamino)phenyl]-N-methylquinazoline-4-carboxamide
CID 167060232
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-N-methyl-2-(3-methylimidazol-4-yl)quinazoline-4-carboxamide
CID 167060468
tert-butyl N-[3-[4-[4-[(1-ethyl-5-methylpyrazol-4-yl)methyl-methylcarbamoyl]-6-hydroxyquinazolin-2-yl]-2-methylphenoxy]propyl]-N-methylcarbamate
CID 167060495
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[5-(hydroxymethyl)-2-methylphenyl]-N-methylquinazoline-4-carboxamide
CID 167060184
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-(5-methyl-1,2,3,4-tetrahydroquinolin-7-yl)quinazoline-4-carboxamide
CID 165041803
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-(3-methoxy-2-pyridinyl)-N-methylquinazoline-4-carboxamide
CID 164767415
6-chloro-2-(3-cyanophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
CID 164767357
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,6-dimethyl-2-[3-methyl-4-(oxan-4-ylamino)phenyl]quinazoline-4-carboxamide
CID 164766908
6-chloro-2-(2,3-dichlorophenyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methylquinazoline-4-carboxamide
CID 164767163
2-(2,6-dimethylpyrimidin-4-yl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-N-methylquinoline-4-carboxamide
CID 167060246
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-(4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl)quinazoline-4-carboxamide
CID 164767048
6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-methyl-2-[3-methyl-5-[2-(methylamino)ethylamino]phenyl]quinazoline-4-carboxamide
CID 164767331

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide?
The IUPAC name of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide (CID 167060206) is N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide.
What is the SMILES notation for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide?
The canonical SMILES for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide is CCn1ncc(CN(C)C(=O)c2nc(-c3ccc(CN4CCNCC4)c(OC)c3)nc3ccc(O)cc23)c1C.
What is the InChIKey of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide?
The InChIKey is QOMDAVYJERQIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-5-36-19(2)22(16-31-36)17-34(3)29(38)27-24-15-23(37)8-9-25(24)32-28(33-27)20-6-7-21(26(14-20)39-4)18-35-12-10-30-11-13-35/h6-9,14-16,30,37H,5,10-13,17-18H2,1-4H3.
What are the key properties of N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide?
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-6-hydroxy-2-[3-methoxy-4-(piperazin-1-ylmethyl)phenyl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 167060206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).