1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one

C25H29N5O2 — CID 174549695

IUPAC1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C)CC1c1cccc(Nc2ncc(-c3ccc(OC)cc3)cn2)c1
InChIInChI=1S/C25H29N5O2/c1-4-24(31)30-13-12-29(2)17-23(30)19-6-5-7-21(14-19)28-25-26-15-20(16-27-25)18-8-10-22(32-3)11-9-18/h5-11,14-16,23H,4,12-13,17H2,1-3H3,(H,26,27,28)
InChIKeyLZIGQHCTPHHRAH-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.12
Rot. Bonds6

About 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one

1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one (PubChem CID 174549695) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one
PubChem CID174549695
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C)CC1c1cccc(Nc2ncc(-c3ccc(OC)cc3)cn2)c1
InChIInChI=1S/C25H29N5O2/c1-4-24(31)30-13-12-29(2)17-23(30)19-6-5-7-21(14-19)28-25-26-15-20(16-27-25)18-8-10-22(32-3)11-9-18/h5-11,14-16,23H,4,12-13,17H2,1-3H3,(H,26,27,28)
InChIKeyLZIGQHCTPHHRAH-UHFFFAOYSA-N
XLogP4.12
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one (CID 174549695) is 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C)CC1c1cccc(Nc2ncc(-c3ccc(OC)cc3)cn2)c1.
What is the InChIKey of 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one?
The InChIKey is LZIGQHCTPHHRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-4-24(31)30-13-12-29(2)17-23(30)19-6-5-7-21(14-19)28-25-26-15-20(16-27-25)18-8-10-22(32-3)11-9-18/h5-11,14-16,23H,4,12-13,17H2,1-3H3,(H,26,27,28).
What are the key properties of 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one?
1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one has a molecular weight of 431.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[5-(4-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]-4-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 174549695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).