N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide

C27H26ClN7O — CID 172970837

IUPACN-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN(c2cc(Nc3ccccc3Cl)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C27H26ClN7O/c1-19(36)30-23-10-4-5-11-24(23)34-13-15-35(16-14-34)26-17-25(31-22-9-3-2-8-21(22)28)32-27(33-26)20-7-6-12-29-18-20/h2-12,17-18H,13-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyKEWWZBIWWFUDKL-UHFFFAOYSA-N
MW500.01 g/mol
LogP5.22
Rot. Bonds6

About N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide

N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide (PubChem CID 172970837) has the molecular formula C27H26ClN7O and a molecular weight of 500.01 g/mol. Its IUPAC name is N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide
PubChem CID172970837
Molecular FormulaC27H26ClN7O
Molecular Weight500.01 g/mol
Exact Mass499.19
IUPAC NameN-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccccc1N1CCN(c2cc(Nc3ccccc3Cl)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C27H26ClN7O/c1-19(36)30-23-10-4-5-11-24(23)34-13-15-35(16-14-34)26-17-25(31-22-9-3-2-8-21(22)28)32-27(33-26)20-7-6-12-29-18-20/h2-12,17-18H,13-16H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyKEWWZBIWWFUDKL-UHFFFAOYSA-N
XLogP5.22
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.01
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide?
The IUPAC name of N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide (CID 172970837) is N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide?
The canonical SMILES for N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide is CC(=O)Nc1ccccc1N1CCN(c2cc(Nc3ccccc3Cl)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide?
The InChIKey is KEWWZBIWWFUDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O/c1-19(36)30-23-10-4-5-11-24(23)34-13-15-35(16-14-34)26-17-25(31-22-9-3-2-8-21(22)28)32-27(33-26)20-7-6-12-29-18-20/h2-12,17-18H,13-16H2,1H3,(H,30,36)(H,31,32,33).
What are the key properties of N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide?
N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide has a molecular weight of 500.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[6-(2-chloroanilino)-2-pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]phenyl]acetamide is sourced from PubChem (CID 172970837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).