2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide

C34H42N6O6 — CID 166636177

IUPAC2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide
SMILESCOc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H42N6O6/c1-44-27-12-8-24(9-13-27)29-20-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-32(42)22-46-23-33(43)40-18-16-39(17-19-40)21-31(41)35-26-6-4-3-5-7-26/h8-15,20,26H,3-7,16-19,21-23H2,1-2H3,(H,35,41)(H,36,37,38,42)
InChIKeyGONARWIQHPKBIV-UHFFFAOYSA-N
MW630.75 g/mol
LogP3.38
Rot. Bonds12

About 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide

2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide (PubChem CID 166636177) has the molecular formula C34H42N6O6 and a molecular weight of 630.75 g/mol. Its IUPAC name is 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide
PubChem CID166636177
Molecular FormulaC34H42N6O6
Molecular Weight630.75 g/mol
Exact Mass630.32
IUPAC Name2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide
SMILESCOc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C34H42N6O6/c1-44-27-12-8-24(9-13-27)29-20-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-32(42)22-46-23-33(43)40-18-16-39(17-19-40)21-31(41)35-26-6-4-3-5-7-26/h8-15,20,26H,3-7,16-19,21-23H2,1-2H3,(H,35,41)(H,36,37,38,42)
InChIKeyGONARWIQHPKBIV-UHFFFAOYSA-N
XLogP3.38
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.75
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide (CID 166636177) is 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide is COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NC4CCCCC4)CC3)nc(-c3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide?
The InChIKey is GONARWIQHPKBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O6/c1-44-27-12-8-24(9-13-27)29-20-30(38-34(36-29)25-10-14-28(45-2)15-11-25)37-32(42)22-46-23-33(43)40-18-16-39(17-19-40)21-31(41)35-26-6-4-3-5-7-26/h8-15,20,26H,3-7,16-19,21-23H2,1-2H3,(H,35,41)(H,36,37,38,42).
What are the key properties of 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide?
2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide has a molecular weight of 630.75 g/mol, XLogP of 3.38, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 166636177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).