1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

C25H25ClN6O2 — CID 73294313

IUPAC1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H25ClN6O2/c1-16(33)31-9-11-32(12-10-31)17-7-8-22(23(13-17)34-2)29-25-28-15-20(26)24(30-25)19-14-27-21-6-4-3-5-18(19)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyVFZGFLQJVHZUBY-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.70
Rot. Bonds5

About 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 73294313) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID73294313
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C25H25ClN6O2/c1-16(33)31-9-11-32(12-10-31)17-7-8-22(23(13-17)34-2)29-25-28-15-20(26)24(30-25)19-14-27-21-6-4-3-5-18(19)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,28,29,30)
InChIKeyVFZGFLQJVHZUBY-UHFFFAOYSA-N
XLogP4.70
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 73294313) is 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is VFZGFLQJVHZUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-16(33)31-9-11-32(12-10-31)17-7-8-22(23(13-17)34-2)29-25-28-15-20(26)24(30-25)19-14-27-21-6-4-3-5-18(19)21/h3-8,13-15,27H,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 476.97 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 73294313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).