6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C20H20ClF2N5 — CID 25179122

IUPAC6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(F)c(F)c3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H20ClF2N5/c1-27-6-8-28(9-7-27)20-25-18-5-3-14(21)11-15(18)19(26-20)24-12-13-2-4-16(22)17(23)10-13/h2-5,10-11H,6-9,12H2,1H3,(H,24,25,26)
InChIKeySMKOZZWIBRGRQG-UHFFFAOYSA-N
MW403.86 g/mol
LogP3.93
Rot. Bonds4

About 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 25179122) has the molecular formula C20H20ClF2N5 and a molecular weight of 403.86 g/mol. Its IUPAC name is 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID25179122
Molecular FormulaC20H20ClF2N5
Molecular Weight403.86 g/mol
Exact Mass403.14
IUPAC Name6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCN1CCN(c2nc(NCc3ccc(F)c(F)c3)c3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C20H20ClF2N5/c1-27-6-8-28(9-7-27)20-25-18-5-3-14(21)11-15(18)19(26-20)24-12-13-2-4-16(22)17(23)10-13/h2-5,10-11H,6-9,12H2,1H3,(H,24,25,26)
InChIKeySMKOZZWIBRGRQG-UHFFFAOYSA-N
XLogP3.93
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 25179122) is 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is CN1CCN(c2nc(NCc3ccc(F)c(F)c3)c3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is SMKOZZWIBRGRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5/c1-27-6-8-28(9-7-27)20-25-18-5-3-14(21)11-15(18)19(26-20)24-12-13-2-4-16(22)17(23)10-13/h2-5,10-11H,6-9,12H2,1H3,(H,24,25,26).
What are the key properties of 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 403.86 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 25179122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).