[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone

C17H24N6O — CID 71695914

IUPAC[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCCCCNc1nc(N)nc2c1CCN(C(=O)c1cccn1C)C2
InChIInChI=1S/C17H24N6O/c1-3-4-8-19-15-12-7-10-23(11-13(12)20-17(18)21-15)16(24)14-6-5-9-22(14)2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyPXRDKOKIVMADGE-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.81
Rot. Bonds5

About [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone

[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 71695914) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID71695914
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC Name[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCCCCNc1nc(N)nc2c1CCN(C(=O)c1cccn1C)C2
InChIInChI=1S/C17H24N6O/c1-3-4-8-19-15-12-7-10-23(11-13(12)20-17(18)21-15)16(24)14-6-5-9-22(14)2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,18,19,20,21)
InChIKeyPXRDKOKIVMADGE-UHFFFAOYSA-N
XLogP1.81
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone (CID 71695914) is [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone is CCCCNc1nc(N)nc2c1CCN(C(=O)c1cccn1C)C2.
What is the InChIKey of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is PXRDKOKIVMADGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O/c1-3-4-8-19-15-12-7-10-23(11-13(12)20-17(18)21-15)16(24)14-6-5-9-22(14)2/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H3,18,19,20,21).
What are the key properties of [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone?
[2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(butylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 71695914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).