N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine

C28H35ClN8 — CID 129166207

IUPACN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine
SMILESCc1n[nH]c(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H35ClN8/c1-19-26(20(2)34-33-19)22-8-9-25-24(17-22)27(30-18-21-6-5-7-23(29)16-21)32-28(31-25)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,34)(H,30,31,32)
InChIKeyRGYUMKWHYSXZLT-UHFFFAOYSA-N
MW519.10 g/mol
LogP4.59
Rot. Bonds8

About N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine

N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine (PubChem CID 129166207) has the molecular formula C28H35ClN8 and a molecular weight of 519.10 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine
PubChem CID129166207
Molecular FormulaC28H35ClN8
Molecular Weight519.10 g/mol
Exact Mass518.27
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine
SMILESCc1n[nH]c(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C28H35ClN8/c1-19-26(20(2)34-33-19)22-8-9-25-24(17-22)27(30-18-21-6-5-7-23(29)16-21)32-28(31-25)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,34)(H,30,31,32)
InChIKeyRGYUMKWHYSXZLT-UHFFFAOYSA-N
XLogP4.59
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.10
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine (CID 129166207) is N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine is Cc1n[nH]c(C)c1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine?
The InChIKey is RGYUMKWHYSXZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8/c1-19-26(20(2)34-33-19)22-8-9-25-24(17-22)27(30-18-21-6-5-7-23(29)16-21)32-28(31-25)37-14-12-36(13-15-37)11-10-35(3)4/h5-9,16-17H,10-15,18H2,1-4H3,(H,33,34)(H,30,31,32).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine?
N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine has a molecular weight of 519.10 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-6-(3,5-dimethyl-1H-pyrazol-4-yl)quinazolin-4-amine is sourced from PubChem (CID 129166207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).