N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

C29H30N6O3 — CID 141477313

IUPACN-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccc(O)cc4)cc(-c4ccc(O)cc4)n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-14-16-35(17-15-34)19-28(38)30-22-6-8-23(9-7-22)31-29-32-26(20-2-10-24(36)11-3-20)18-27(33-29)21-4-12-25(37)13-5-21/h2-13,18,36-37H,14-17,19H2,1H3,(H,30,38)(H,31,32,33)
InChIKeyXAUMUPYNPZJSQF-UHFFFAOYSA-N
MW510.60 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide

N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (PubChem CID 141477313) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
PubChem CID141477313
Molecular FormulaC29H30N6O3
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC NameN-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
SMILESCN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccc(O)cc4)cc(-c4ccc(O)cc4)n3)cc2)CC1
InChIInChI=1S/C29H30N6O3/c1-34-14-16-35(17-15-34)19-28(38)30-22-6-8-23(9-7-22)31-29-32-26(20-2-10-24(36)11-3-20)18-27(33-29)21-4-12-25(37)13-5-21/h2-13,18,36-37H,14-17,19H2,1H3,(H,30,38)(H,31,32,33)
InChIKeyXAUMUPYNPZJSQF-UHFFFAOYSA-N
XLogP4.15
TPSA113.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide (CID 141477313) is N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is CN1CCN(CC(=O)Nc2ccc(Nc3nc(-c4ccc(O)cc4)cc(-c4ccc(O)cc4)n3)cc2)CC1.
What is the InChIKey of N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
The InChIKey is XAUMUPYNPZJSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-34-14-16-35(17-15-34)19-28(38)30-22-6-8-23(9-7-22)31-29-32-26(20-2-10-24(36)11-3-20)18-27(33-29)21-4-12-25(37)13-5-21/h2-13,18,36-37H,14-17,19H2,1H3,(H,30,38)(H,31,32,33).
What are the key properties of N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide?
N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide has a molecular weight of 510.60 g/mol, XLogP of 4.15, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4,6-bis(4-hydroxyphenyl)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide is sourced from PubChem (CID 141477313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).