(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one

C17H16ClN5O — CID 162667882

IUPAC(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one
SMILESO=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIInChI=1S/C17H16ClN5O/c18-13-9-21-17(22-10-5-6-15(24)20-7-10)23-16(13)12-8-19-14-4-2-1-3-11(12)14/h1-4,8-10,19H,5-7H2,(H,20,24)(H,21,22,23)/t10-/m0/s1
InChIKeySPLVLYILTZEOKC-JTQLQIEISA-N
MW341.80 g/mol
LogP2.97
Rot. Bonds3

About (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one

(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one (PubChem CID 162667882) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one
PubChem CID162667882
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one
SMILESO=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1
InChIInChI=1S/C17H16ClN5O/c18-13-9-21-17(22-10-5-6-15(24)20-7-10)23-16(13)12-8-19-14-4-2-1-3-11(12)14/h1-4,8-10,19H,5-7H2,(H,20,24)(H,21,22,23)/t10-/m0/s1
InChIKeySPLVLYILTZEOKC-JTQLQIEISA-N
XLogP2.97
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one?
The IUPAC name of (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one (CID 162667882) is (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one.
What is the SMILES notation for (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one?
The canonical SMILES for (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one is O=C1CC[C@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CN1.
What is the InChIKey of (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one?
The InChIKey is SPLVLYILTZEOKC-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN5O/c18-13-9-21-17(22-10-5-6-15(24)20-7-10)23-16(13)12-8-19-14-4-2-1-3-11(12)14/h1-4,8-10,19H,5-7H2,(H,20,24)(H,21,22,23)/t10-/m0/s1.
What are the key properties of (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one?
(5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one has a molecular weight of 341.80 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-2-one is sourced from PubChem (CID 162667882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).