2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine

C29H32FN5O — CID 155534378

IUPAC2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCOc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H32FN5O/c1-36-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)32-28-26-4-2-3-5-27(26)33-29(34-28)31-20-22-6-10-23(30)11-7-22/h2-13,24H,14-20H2,1H3,(H2,31,32,33,34)
InChIKeyWODYNOGIJLNICI-UHFFFAOYSA-N
MW485.61 g/mol
LogP5.51
Rot. Bonds9

About 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine

2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 155534378) has the molecular formula C29H32FN5O and a molecular weight of 485.61 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
PubChem CID155534378
Molecular FormulaC29H32FN5O
Molecular Weight485.61 g/mol
Exact Mass485.26
IUPAC Name2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine
SMILESCOc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4ccccc34)CC2)cc1
InChIInChI=1S/C29H32FN5O/c1-36-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)32-28-26-4-2-3-5-27(26)33-29(34-28)31-20-22-6-10-23(30)11-7-22/h2-13,24H,14-20H2,1H3,(H2,31,32,33,34)
InChIKeyWODYNOGIJLNICI-UHFFFAOYSA-N
XLogP5.51
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.61
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine (CID 155534378) is 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine is COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4ccccc34)CC2)cc1.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
The InChIKey is WODYNOGIJLNICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O/c1-36-25-12-8-21(9-13-25)14-17-35-18-15-24(16-19-35)32-28-26-4-2-3-5-27(26)33-29(34-28)31-20-22-6-10-23(30)11-7-22/h2-13,24H,14-20H2,1H3,(H2,31,32,33,34).
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine?
2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 485.61 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-4-N-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 155534378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).