[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone

C26H27N7O — CID 53249004

IUPAC[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone
SMILESCCc1cnc(N2CCN(C(=O)c3ccc(CNc4ncnc5ccccc45)cc3)CC2)nc1
InChIInChI=1S/C26H27N7O/c1-2-19-15-28-26(29-16-19)33-13-11-32(12-14-33)25(34)21-9-7-20(8-10-21)17-27-24-22-5-3-4-6-23(22)30-18-31-24/h3-10,15-16,18H,2,11-14,17H2,1H3,(H,27,30,31)
InChIKeyVXOJHOONVIFLGA-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.56
Rot. Bonds6

About [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone

[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone (PubChem CID 53249004) has the molecular formula C26H27N7O and a molecular weight of 453.55 g/mol. Its IUPAC name is [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone
PubChem CID53249004
Molecular FormulaC26H27N7O
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone
SMILESCCc1cnc(N2CCN(C(=O)c3ccc(CNc4ncnc5ccccc45)cc3)CC2)nc1
InChIInChI=1S/C26H27N7O/c1-2-19-15-28-26(29-16-19)33-13-11-32(12-14-33)25(34)21-9-7-20(8-10-21)17-27-24-22-5-3-4-6-23(22)30-18-31-24/h3-10,15-16,18H,2,11-14,17H2,1H3,(H,27,30,31)
InChIKeyVXOJHOONVIFLGA-UHFFFAOYSA-N
XLogP3.56
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone?
The IUPAC name of [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone (CID 53249004) is [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone.
What is the SMILES notation for [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone?
The canonical SMILES for [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone is CCc1cnc(N2CCN(C(=O)c3ccc(CNc4ncnc5ccccc45)cc3)CC2)nc1.
What is the InChIKey of [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone?
The InChIKey is VXOJHOONVIFLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O/c1-2-19-15-28-26(29-16-19)33-13-11-32(12-14-33)25(34)21-9-7-20(8-10-21)17-27-24-22-5-3-4-6-23(22)30-18-31-24/h3-10,15-16,18H,2,11-14,17H2,1H3,(H,27,30,31).
What are the key properties of [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone?
[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone has a molecular weight of 453.55 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-[(quinazolin-4-ylamino)methyl]phenyl]methanone is sourced from PubChem (CID 53249004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).