2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone

C28H29N5O — CID 50829678

IUPAC2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)N3CCc4ccccc43)nc(N3CCCCC3)c12
InChIInChI=1S/C28H29N5O/c1-19-20(2)33(22-12-5-3-6-13-22)27-24(19)26(31-16-9-4-10-17-31)29-25(30-27)28(34)32-18-15-21-11-7-8-14-23(21)32/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3
InChIKeyCBYNCKMAMKPAKH-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.23
Rot. Bonds3

About 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone

2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone (PubChem CID 50829678) has the molecular formula C28H29N5O and a molecular weight of 451.57 g/mol. Its IUPAC name is 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone.

Molecular Properties

Compound Name2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone
PubChem CID50829678
Molecular FormulaC28H29N5O
Molecular Weight451.57 g/mol
Exact Mass451.24
IUPAC Name2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone
SMILESCc1c(C)n(-c2ccccc2)c2nc(C(=O)N3CCc4ccccc43)nc(N3CCCCC3)c12
InChIInChI=1S/C28H29N5O/c1-19-20(2)33(22-12-5-3-6-13-22)27-24(19)26(31-16-9-4-10-17-31)29-25(30-27)28(34)32-18-15-21-11-7-8-14-23(21)32/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3
InChIKeyCBYNCKMAMKPAKH-UHFFFAOYSA-N
XLogP5.23
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 46257814
N-cycloheptyl-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386687
N-cyclopentyl-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829647
N-(3-chlorophenyl)-5,6-dimethyl-7-phenyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829657
3-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5,6-dimethyl-7-phenylpyrrolo[2,3-d]pyrimidin-4-one
CID 20932001
N-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 46386698
2,3-dihydroindol-1-yl-(2-pyrrolidin-1-ylphenyl)methanone
CID 168513032
7-(3-chlorophenyl)-N-ethyl-5,6-dimethyl-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829629
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109334352
3,4-dihydro-2H-quinolin-1-yl-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322335
7-(3-chlorophenyl)-5,6-dimethyl-N-(2-methylbutan-2-yl)-4-pyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 50829621
2,3-dihydroindol-1-yl-(6-methyl-2-pyridinyl)methanone
CID 33315959

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone?
The IUPAC name of 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone (CID 50829678) is 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone.
What is the SMILES notation for 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone?
The canonical SMILES for 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone is Cc1c(C)n(-c2ccccc2)c2nc(C(=O)N3CCc4ccccc43)nc(N3CCCCC3)c12.
What is the InChIKey of 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone?
The InChIKey is CBYNCKMAMKPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O/c1-19-20(2)33(22-12-5-3-6-13-22)27-24(19)26(31-16-9-4-10-17-31)29-25(30-27)28(34)32-18-15-21-11-7-8-14-23(21)32/h3,5-8,11-14H,4,9-10,15-18H2,1-2H3.
What are the key properties of 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone?
2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone has a molecular weight of 451.57 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroindol-1-yl-(5,6-dimethyl-7-phenyl-4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-2-yl)methanone is sourced from PubChem (CID 50829678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).