N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine

C25H26FN7O — CID 175172224

IUPACN-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine
SMILESCCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)ncnc3c2)n1
InChIInChI=1S/C25H26FN7O/c1-3-34-23-14-17(26)4-6-19(23)21-8-9-27-25(31-21)30-18-5-7-20-22(15-18)28-16-29-24(20)33-12-10-32(2)11-13-33/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30,31)
InChIKeyDECUVDCPEFHQMV-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.12
Rot. Bonds6

About N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine

N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine (PubChem CID 175172224) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine.

Molecular Properties

Compound NameN-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine
PubChem CID175172224
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC NameN-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine
SMILESCCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)ncnc3c2)n1
InChIInChI=1S/C25H26FN7O/c1-3-34-23-14-17(26)4-6-19(23)21-8-9-27-25(31-21)30-18-5-7-20-22(15-18)28-16-29-24(20)33-12-10-32(2)11-13-33/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30,31)
InChIKeyDECUVDCPEFHQMV-UHFFFAOYSA-N
XLogP4.12
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine?
The IUPAC name of N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine (CID 175172224) is N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine.
What is the SMILES notation for N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine?
The canonical SMILES for N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine is CCOc1cc(F)ccc1-c1ccnc(Nc2ccc3c(N4CCN(C)CC4)ncnc3c2)n1.
What is the InChIKey of N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine?
The InChIKey is DECUVDCPEFHQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-3-34-23-14-17(26)4-6-19(23)21-8-9-27-25(31-21)30-18-5-7-20-22(15-18)28-16-29-24(20)33-12-10-32(2)11-13-33/h4-9,14-16H,3,10-13H2,1-2H3,(H,27,30,31).
What are the key properties of N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine?
N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine has a molecular weight of 459.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-ethoxy-4-fluorophenyl)pyrimidin-2-yl]-4-(4-methylpiperazin-1-yl)quinazolin-7-amine is sourced from PubChem (CID 175172224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).