2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one

C23H25N7O — CID 71583063

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4[nH]3)c2c1=O
InChIInChI=1S/C23H25N7O/c1-2-3-12-30-22(31)21-19(27-23(30)29-11-6-7-16(24)14-29)10-13-28(21)15-20-25-17-8-4-5-9-18(17)26-20/h4-5,8-10,13,16H,6-7,11-12,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyJGDVIUVKNOKGQT-MRXNPFEDSA-N
MW415.50 g/mol
LogP2.07
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 71583063) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one
PubChem CID71583063
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4[nH]3)c2c1=O
InChIInChI=1S/C23H25N7O/c1-2-3-12-30-22(31)21-19(27-23(30)29-11-6-7-16(24)14-29)10-13-28(21)15-20-25-17-8-4-5-9-18(17)26-20/h4-5,8-10,13,16H,6-7,11-12,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyJGDVIUVKNOKGQT-MRXNPFEDSA-N
XLogP2.07
TPSA97.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one (CID 71583063) is 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4[nH]3)c2c1=O.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is JGDVIUVKNOKGQT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N7O/c1-2-3-12-30-22(31)21-19(27-23(30)29-11-6-7-16(24)14-29)10-13-28(21)15-20-25-17-8-4-5-9-18(17)26-20/h4-5,8-10,13,16H,6-7,11-12,14-15,24H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 415.50 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-(1H-benzimidazol-2-ylmethyl)-3-but-2-ynylpyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 71583063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).