2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one

C28H31N7O — CID 57406992

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc3ccccc13)C1=NCCCN12
InChIInChI=1S/C28H31N7O/c1-2-3-16-33-24-25(31-28(33)32-15-7-12-22(29)19-32)34-17-8-14-30-27(34)35(26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1
InChIKeyRIMHBNSDKFHPQR-JOCHJYFZSA-N
MW481.60 g/mol
LogP3.21
Rot. Bonds4

About 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one

2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one (PubChem CID 57406992) has the molecular formula C28H31N7O and a molecular weight of 481.60 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
PubChem CID57406992
Molecular FormulaC28H31N7O
Molecular Weight481.60 g/mol
Exact Mass481.26
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc3ccccc13)C1=NCCCN12
InChIInChI=1S/C28H31N7O/c1-2-3-16-33-24-25(31-28(33)32-15-7-12-22(29)19-32)34-17-8-14-30-27(34)35(26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1
InChIKeyRIMHBNSDKFHPQR-JOCHJYFZSA-N
XLogP3.21
TPSA82.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.21
H-Bond Donors ≤ 51
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]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one (CID 57406992) is 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc3ccccc13)C1=NCCCN12.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
The InChIKey is RIMHBNSDKFHPQR-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N7O/c1-2-3-16-33-24-25(31-28(33)32-15-7-12-22(29)19-32)34-17-8-14-30-27(34)35(26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one?
2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one has a molecular weight of 481.60 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-3-but-2-ynyl-5-(naphthalen-1-ylmethyl)-8,9-dihydro-7H-pyrimido[2,1-b]purin-4-one is sourced from PubChem (CID 57406992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).