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

C23H31ClN6O3 — CID 162732578

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1
InChIInChI=1S/C23H31ClN6O3/c1-16(31)29-7-9-30(10-8-29)18-3-4-20(21(13-18)32-2)27-23-26-15-19(24)22(28-23)25-14-17-5-11-33-12-6-17/h3-4,13,15,17H,5-12,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyGTIYDHXSUQWJQK-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.39
Rot. Bonds7

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

1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (PubChem CID 162732578) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
PubChem CID162732578
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1
InChIInChI=1S/C23H31ClN6O3/c1-16(31)29-7-9-30(10-8-29)18-3-4-20(21(13-18)32-2)27-23-26-15-19(24)22(28-23)25-14-17-5-11-33-12-6-17/h3-4,13,15,17H,5-12,14H2,1-2H3,(H2,25,26,27,28)
InChIKeyGTIYDHXSUQWJQK-UHFFFAOYSA-N
XLogP3.39
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone (CID 162732578) is 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(NCC2CCOCC2)n1.
What is the InChIKey of 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
The InChIKey is GTIYDHXSUQWJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-16(31)29-7-9-30(10-8-29)18-3-4-20(21(13-18)32-2)27-23-26-15-19(24)22(28-23)25-14-17-5-11-33-12-6-17/h3-4,13,15,17H,5-12,14H2,1-2H3,(H2,25,26,27,28).
What are the key properties of 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone has a molecular weight of 474.99 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-chloro-4-(oxan-4-ylmethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 162732578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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