2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one

C16H21N5O — CID 71582959

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(C)c2c1=O
InChIInChI=1S/C16H21N5O/c1-3-4-9-21-15(22)14-13(7-10-19(14)2)18-16(21)20-8-5-6-12(17)11-20/h7,10,12H,5-6,8-9,11,17H2,1-2H3/t12-/m1/s1
InChIKeyNVPKGVQJGWHMQP-GFCCVEGCSA-N
MW299.38 g/mol
LogP0.69
Rot. Bonds2

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71582959) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71582959
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(C)c2c1=O
InChIInChI=1S/C16H21N5O/c1-3-4-9-21-15(22)14-13(7-10-19(14)2)18-16(21)20-8-5-6-12(17)11-20/h7,10,12H,5-6,8-9,11,17H2,1-2H3/t12-/m1/s1
InChIKeyNVPKGVQJGWHMQP-GFCCVEGCSA-N
XLogP0.69
TPSA69.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-Deazaguanine
CID 135461003
9-Deazahypoxanthine
CID 135488881
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3-dimethyl-
CID 206249
3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 154641364
3-methyl-2-[[(3~{R})-1-methylpiperidin-3-yl]amino]-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one
CID 138105960
1,3-Dipropyl-1,5-dihydro-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 10376784
1H-Pyrrolo(3,2-d)pyrimidine-2,4(3H,5H)-dione, 1,3,5-trimethyl-
CID 3043224
2-amino-6-methyl-5-(4-pyridylmethyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 135749906
3-Methyl-7-[(4-phenylpiperazin-1-yl)methyl]-2-pyrrolidin-1-yl-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
CID 45273443
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(pyrimidin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583061
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(quinoxalin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 71583292
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-[(3-methylquinoxalin-2-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 71583293

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one (CID 71582959) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(C)c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is NVPKGVQJGWHMQP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-4-9-21-15(22)14-13(7-10-19(14)2)18-16(21)20-8-5-6-12(17)11-20/h7,10,12H,5-6,8-9,11,17H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 299.38 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-methylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71582959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).