(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide

C21H28N6O2 — CID 122288414

IUPAC(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)[C@H]3CCC(=O)NC3)cc2)n1
InChIInChI=1S/C21H28N6O2/c1-4-27(5-2)18-12-14(3)23-21(26-18)25-17-9-7-16(8-10-17)24-20(29)15-6-11-19(28)22-13-15/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,22,28)(H,24,29)(H,23,25,26)/t15-/m0/s1
InChIKeyONFJLBDJBZZPNU-HNNXBMFYSA-N
MW396.50 g/mol
LogP2.84
Rot. Bonds7

About (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide

(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide (PubChem CID 122288414) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide
PubChem CID122288414
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide
SMILESCCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)[C@H]3CCC(=O)NC3)cc2)n1
InChIInChI=1S/C21H28N6O2/c1-4-27(5-2)18-12-14(3)23-21(26-18)25-17-9-7-16(8-10-17)24-20(29)15-6-11-19(28)22-13-15/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,22,28)(H,24,29)(H,23,25,26)/t15-/m0/s1
InChIKeyONFJLBDJBZZPNU-HNNXBMFYSA-N
XLogP2.84
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide (CID 122288414) is (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide is CCN(CC)c1cc(C)nc(Nc2ccc(NC(=O)[C@H]3CCC(=O)NC3)cc2)n1.
What is the InChIKey of (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is ONFJLBDJBZZPNU-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-4-27(5-2)18-12-14(3)23-21(26-18)25-17-9-7-16(8-10-17)24-20(29)15-6-11-19(28)22-13-15/h7-10,12,15H,4-6,11,13H2,1-3H3,(H,22,28)(H,24,29)(H,23,25,26)/t15-/m0/s1.
What are the key properties of (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide?
(3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 396.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[[4-(diethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 122288414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).