[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone

C21H27N5O — CID 97434955

IUPAC[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)[C@H]1CCCN(c3ccccn3)C1)C2
InChIInChI=1S/C21H27N5O/c1-15(2)10-19-23-11-17-13-26(14-18(17)24-19)21(27)16-6-5-9-25(12-16)20-7-3-4-8-22-20/h3-4,7-8,11,15-16H,5-6,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyYPQBKQUUOMYPJD-INIZCTEOSA-N
MW365.48 g/mol
LogP2.83
Rot. Bonds4

About [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone

[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone (PubChem CID 97434955) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
PubChem CID97434955
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)[C@H]1CCCN(c3ccccn3)C1)C2
InChIInChI=1S/C21H27N5O/c1-15(2)10-19-23-11-17-13-26(14-18(17)24-19)21(27)16-6-5-9-25(12-16)20-7-3-4-8-22-20/h3-4,7-8,11,15-16H,5-6,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyYPQBKQUUOMYPJD-INIZCTEOSA-N
XLogP2.83
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylsulfonyl-1,4-diazepan-1-yl)-[(3R)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 97433997
methyl (3S)-1-pyridin-2-ylpiperidine-3-carboxylate
CID 133326705
[(2R)-2-phenylazetidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95583542
N-methyl-1-pyridin-2-ylpiperidine-3-carboxamide
CID 133270598
1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3-pyridin-3-ylpropan-1-one
CID 56744083
[(3R)-1-pyridin-2-ylpiperidin-3-yl]-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 95583532
4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,3-oxazolidin-2-one
CID 56749381
[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 92606124
[(3S)-1-pyridin-2-ylpiperidin-3-yl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840655
2-(4-methyl-1,4-diazepan-1-yl)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56752405
[1-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 90519878
[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone
CID 95337233

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone (CID 97434955) is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone.
What is the SMILES notation for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The canonical SMILES for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone is CC(C)Cc1ncc2c(n1)CN(C(=O)[C@H]1CCCN(c3ccccn3)C1)C2.
What is the InChIKey of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone?
The InChIKey is YPQBKQUUOMYPJD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15(2)10-19-23-11-17-13-26(14-18(17)24-19)21(27)16-6-5-9-25(12-16)20-7-3-4-8-22-20/h3-4,7-8,11,15-16H,5-6,9-10,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone?
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone has a molecular weight of 365.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[(3S)-1-pyridin-2-ylpiperidin-3-yl]methanone is sourced from PubChem (CID 97434955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).