2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide

C31H46ClN7O3 — CID 142727248

IUPAC2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide
SMILESCCCNC(=O)C[C@@H]1C[C@H](CC(N)=O)CN(c2nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)ncc2Cl)C1
InChIInChI=1S/C31H46ClN7O3/c1-5-8-35-29(41)14-22-12-21(13-28(33)40)17-39(18-22)30-25(32)16-36-31(38-30)37-26-11-20(4)24(15-27(26)42-19(2)3)23-6-9-34-10-7-23/h11,15-16,19,21-23,34H,5-10,12-14,17-18H2,1-4H3,(H2,33,40)(H,35,41)(H,36,37,38)/t21-,22+/m1/s1
InChIKeyACRMNYOXFVLGMC-YADHBBJMSA-N
MW600.21 g/mol
LogP4.67
Rot. Bonds12

About 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide

2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide (PubChem CID 142727248) has the molecular formula C31H46ClN7O3 and a molecular weight of 600.21 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide
PubChem CID142727248
Molecular FormulaC31H46ClN7O3
Molecular Weight600.21 g/mol
Exact Mass599.34
IUPAC Name2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide
SMILESCCCNC(=O)C[C@@H]1C[C@H](CC(N)=O)CN(c2nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)ncc2Cl)C1
InChIInChI=1S/C31H46ClN7O3/c1-5-8-35-29(41)14-22-12-21(13-28(33)40)17-39(18-22)30-25(32)16-36-31(38-30)37-26-11-20(4)24(15-27(26)42-19(2)3)23-6-9-34-10-7-23/h11,15-16,19,21-23,34H,5-10,12-14,17-18H2,1-4H3,(H2,33,40)(H,35,41)(H,36,37,38)/t21-,22+/m1/s1
InChIKeyACRMNYOXFVLGMC-YADHBBJMSA-N
XLogP4.67
TPSA134.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.21
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide?
The IUPAC name of 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide (CID 142727248) is 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide.
What is the SMILES notation for 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide?
The canonical SMILES for 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide is CCCNC(=O)C[C@@H]1C[C@H](CC(N)=O)CN(c2nc(Nc3cc(C)c(C4CCNCC4)cc3OC(C)C)ncc2Cl)C1.
What is the InChIKey of 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide?
The InChIKey is ACRMNYOXFVLGMC-YADHBBJMSA-N. The full InChI is InChI=1S/C31H46ClN7O3/c1-5-8-35-29(41)14-22-12-21(13-28(33)40)17-39(18-22)30-25(32)16-36-31(38-30)37-26-11-20(4)24(15-27(26)42-19(2)3)23-6-9-34-10-7-23/h11,15-16,19,21-23,34H,5-10,12-14,17-18H2,1-4H3,(H2,33,40)(H,35,41)(H,36,37,38)/t21-,22+/m1/s1.
What are the key properties of 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide?
2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide has a molecular weight of 600.21 g/mol, XLogP of 4.67, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-1-[5-chloro-2-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyanilino)pyrimidin-4-yl]-5-[2-oxo-2-(propylamino)ethyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 142727248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).