2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C17H27N5O2 — CID 137043807

IUPAC2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC[C@@H](CNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1)N1CCCCC1
InChIInChI=1S/C17H27N5O2/c1-3-13(21-7-5-4-6-8-21)9-18-17(24)22-10-14-15(11-22)19-12(2)20-16(14)23/h13H,3-11H2,1-2H3,(H,18,24)(H,19,20,23)/t13-/m0/s1
InChIKeyIMLWMQIQMLLQMP-ZDUSSCGKSA-N
MW333.44 g/mol
LogP1.37
Rot. Bonds4

About 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 137043807) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID137043807
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC[C@@H](CNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1)N1CCCCC1
InChIInChI=1S/C17H27N5O2/c1-3-13(21-7-5-4-6-8-21)9-18-17(24)22-10-14-15(11-22)19-12(2)20-16(14)23/h13H,3-11H2,1-2H3,(H,18,24)(H,19,20,23)/t13-/m0/s1
InChIKeyIMLWMQIQMLLQMP-ZDUSSCGKSA-N
XLogP1.37
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1-piperidinecarboxamide
CID 72851702
3-[(2,3-dimethyl-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-N,N-dimethyl-1-piperidinecarboxamide
CID 72870896
N-cyclohexyl-2-[4-[(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)amino]piperidin-1-yl]acetamide
CID 135674466
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
CID 136477558
2-[(3R)-3-aminopiperidin-1-yl]-4,5-dimethyl-1H-pyrimidin-6-one
CID 136882938
(7E)-8-(methylaminomethyl)-5-methylimino-2,6,10,14,19-pentazatricyclo[12.3.1.13,7]nonadeca-3,7-diene-9,13-dione
CID 155701224
2-(3-Methyl-2-oxo-1,3-diazinan-1-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 177238575
2-(3-Methyl-2-oxo-1,3-diazinan-1-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrobromide
CID 177239580
3-cyclopentyl-2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-one
CID 83888981
(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114682
(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114683
(3R)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-N,N-dimethylpiperidine-1-carboxamide
CID 97193960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 137043807) is 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC[C@@H](CNC(=O)N1Cc2nc(C)[nH]c(=O)c2C1)N1CCCCC1.
What is the InChIKey of 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is IMLWMQIQMLLQMP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-3-13(21-7-5-4-6-8-21)9-18-17(24)22-10-14-15(11-22)19-12(2)20-16(14)23/h13H,3-11H2,1-2H3,(H,18,24)(H,19,20,23)/t13-/m0/s1.
What are the key properties of 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 333.44 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-[(2S)-2-piperidin-1-ylbutyl]-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 137043807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).