N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide

C21H23ClN6O2 — CID 11560956

IUPACN-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C21H23ClN6O2/c1-13(29)23-12-19(30)28-8-6-14(7-9-28)26-21-25-11-17(22)20(27-21)16-10-24-18-5-3-2-4-15(16)18/h2-5,10-11,14,24H,6-9,12H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyJDOKMDILBRSOLL-UHFFFAOYSA-N
MW426.91 g/mol
LogP2.82
Rot. Bonds5

About N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide

N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide (PubChem CID 11560956) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide
PubChem CID11560956
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC NameN-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1
InChIInChI=1S/C21H23ClN6O2/c1-13(29)23-12-19(30)28-8-6-14(7-9-28)26-21-25-11-17(22)20(27-21)16-10-24-18-5-3-2-4-15(16)18/h2-5,10-11,14,24H,6-9,12H2,1H3,(H,23,29)(H,25,26,27)
InChIKeyJDOKMDILBRSOLL-UHFFFAOYSA-N
XLogP2.82
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide?
The IUPAC name of N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide (CID 11560956) is N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1.
What is the InChIKey of N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide?
The InChIKey is JDOKMDILBRSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c1-13(29)23-12-19(30)28-8-6-14(7-9-28)26-21-25-11-17(22)20(27-21)16-10-24-18-5-3-2-4-15(16)18/h2-5,10-11,14,24H,6-9,12H2,1H3,(H,23,29)(H,25,26,27).
What are the key properties of N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide?
N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide has a molecular weight of 426.91 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 11560956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).