[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone

C21H24N4O2 — CID 125440514

IUPAC[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
SMILESCCCO[C@H]1CCCN(C(=O)c2cccc(-c3ncnc4[nH]ccc34)c2)C1
InChIInChI=1S/C21H24N4O2/c1-2-11-27-17-7-4-10-25(13-17)21(26)16-6-3-5-15(12-16)19-18-8-9-22-20(18)24-14-23-19/h3,5-6,8-9,12,14,17H,2,4,7,10-11,13H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyUYUKHNMSYBKIQG-KRWDZBQOSA-N
MW364.45 g/mol
LogP3.66
Rot. Bonds5

About [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone

[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone (PubChem CID 125440514) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
PubChem CID125440514
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone
SMILESCCCO[C@H]1CCCN(C(=O)c2cccc(-c3ncnc4[nH]ccc34)c2)C1
InChIInChI=1S/C21H24N4O2/c1-2-11-27-17-7-4-10-25(13-17)21(26)16-6-3-5-15(12-16)19-18-8-9-22-20(18)24-14-23-19/h3,5-6,8-9,12,14,17H,2,4,7,10-11,13H2,1H3,(H,22,23,24)/t17-/m0/s1
InChIKeyUYUKHNMSYBKIQG-KRWDZBQOSA-N
XLogP3.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone with MolForge

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Related Compounds

(3R)-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzoyl]piperidine-3-carboxamide
CID 125442231
2-[3-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]pyridine-4-carboxylic acid
CID 125163547
[3-(3H-benzimidazol-5-yl)phenyl]-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 126447935
4-[3-(3-propoxypiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 122571890
(3-propoxypiperidin-1-yl)-(3-pyrazolo[1,5-a]pyridin-3-ylphenyl)methanone
CID 122558431
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
CID 47827117
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995
(3-propoxypiperidin-1-yl)-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 110090712
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone?
The IUPAC name of [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone (CID 125440514) is [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone?
The canonical SMILES for [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone is CCCO[C@H]1CCCN(C(=O)c2cccc(-c3ncnc4[nH]ccc34)c2)C1.
What is the InChIKey of [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone?
The InChIKey is UYUKHNMSYBKIQG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-2-11-27-17-7-4-10-25(13-17)21(26)16-6-3-5-15(12-16)19-18-8-9-22-20(18)24-14-23-19/h3,5-6,8-9,12,14,17H,2,4,7,10-11,13H2,1H3,(H,22,23,24)/t17-/m0/s1.
What are the key properties of [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone?
[(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone has a molecular weight of 364.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-propoxypiperidin-1-yl]-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methanone is sourced from PubChem (CID 125440514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).