6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one

C21H31N9O — CID 25070830

IUPAC6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)C4)nc3)c2n1
InChIInChI=1S/C21H31N9O/c1-4-5-9-23-20-26-18(22)17-19(27-20)30(21(31)25-17)12-14-6-7-16(24-11-14)29-10-8-15(13-29)28(2)3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,25,31)(H3,22,23,26,27)
InChIKeyCBHXWFSOBALHGF-UHFFFAOYSA-N
MW425.54 g/mol
LogP1.50
Rot. Bonds8

About 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25070830) has the molecular formula C21H31N9O and a molecular weight of 425.54 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25070830
Molecular FormulaC21H31N9O
Molecular Weight425.54 g/mol
Exact Mass425.27
IUPAC Name6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)C4)nc3)c2n1
InChIInChI=1S/C21H31N9O/c1-4-5-9-23-20-26-18(22)17-19(27-20)30(21(31)25-17)12-14-6-7-16(24-11-14)29-10-8-15(13-29)28(2)3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,25,31)(H3,22,23,26,27)
InChIKeyCBHXWFSOBALHGF-UHFFFAOYSA-N
XLogP1.50
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one (CID 25070830) is 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)C4)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is CBHXWFSOBALHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N9O/c1-4-5-9-23-20-26-18(22)17-19(27-20)30(21(31)25-17)12-14-6-7-16(24-11-14)29-10-8-15(13-29)28(2)3/h6-7,11,15H,4-5,8-10,12-13H2,1-3H3,(H,25,31)(H3,22,23,26,27).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 425.54 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25070830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).