4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H31N5O2 — CID 58497574

IUPAC4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCC1CCCOC1)C(=O)C2
InChIInChI=1S/C19H31N5O2/c1-2-3-9-21-19-22-17(20)15-12-16(25)24(18(15)23-19)10-5-4-7-14-8-6-11-26-13-14/h14H,2-13H2,1H3,(H3,20,21,22,23)
InChIKeyPUHIJOXYVAQLGV-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.76
Rot. Bonds9

About 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497574) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497574
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCC1CCCOC1)C(=O)C2
InChIInChI=1S/C19H31N5O2/c1-2-3-9-21-19-22-17(20)15-12-16(25)24(18(15)23-19)10-5-4-7-14-8-6-11-26-13-14/h14H,2-13H2,1H3,(H3,20,21,22,23)
InChIKeyPUHIJOXYVAQLGV-UHFFFAOYSA-N
XLogP2.76
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.76
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 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497574) is 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCCC1CCCOC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is PUHIJOXYVAQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-2-3-9-21-19-22-17(20)15-12-16(25)24(18(15)23-19)10-5-4-7-14-8-6-11-26-13-14/h14H,2-13H2,1H3,(H3,20,21,22,23).
What are the key properties of 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 361.49 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).