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

C20H33N5O2 — CID 58497544

IUPAC4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCC1CCOC(C)(C)C1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-4-5-9-22-19-23-17(21)15-12-16(26)25(18(15)24-19)10-6-7-14-8-11-27-20(2,3)13-14/h14H,4-13H2,1-3H3,(H3,21,22,23,24)
InChIKeySGHGMNDVDFUNRH-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.15
Rot. Bonds8

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

4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497544) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497544
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCC1CCOC(C)(C)C1)C(=O)C2
InChIInChI=1S/C20H33N5O2/c1-4-5-9-22-19-23-17(21)15-12-16(26)25(18(15)24-19)10-6-7-14-8-11-27-20(2,3)13-14/h14H,4-13H2,1-3H3,(H3,21,22,23,24)
InChIKeySGHGMNDVDFUNRH-UHFFFAOYSA-N
XLogP3.15
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.15
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-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497544) is 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCC1CCOC(C)(C)C1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SGHGMNDVDFUNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-4-5-9-22-19-23-17(21)15-12-16(26)25(18(15)24-19)10-6-7-14-8-11-27-20(2,3)13-14/h14H,4-13H2,1-3H3,(H3,21,22,23,24).
What are the key properties of 4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 375.52 g/mol, XLogP of 3.15, 8 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-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).