4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

C18H30N6O — CID 58082103

IUPAC4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCCCC1)C(=O)C2
InChIInChI=1S/C18H30N6O/c1-2-3-8-20-18-21-16(19)14-13-15(25)24(17(14)22-18)12-7-11-23-9-5-4-6-10-23/h2-13H2,1H3,(H3,19,20,21,22)
InChIKeyCBNULQILRLYABZ-UHFFFAOYSA-N
MW346.48 g/mol
LogP2.04
Rot. Bonds8

About 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082103) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082103
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCCCC1)C(=O)C2
InChIInChI=1S/C18H30N6O/c1-2-3-8-20-18-21-16(19)14-13-15(25)24(17(14)22-18)12-7-11-23-9-5-4-6-10-23/h2-13H2,1H3,(H3,19,20,21,22)
InChIKeyCBNULQILRLYABZ-UHFFFAOYSA-N
XLogP2.04
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.04
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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Related Compounds

7-methyl-2-piperidin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078695
7-methyl-2-(4-methylpiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078653
3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 67965295
Tofacitinib metabolite-1
CID 67965296
4-(3,3,3-Trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 141366504
2-(Trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 153361639
7-methyl-2-(3-methylpiperidin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078651
6-Oxo-4-[4-[(sulfamoylamino)methyl]-4-(trifluoromethyl)piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174058
4-[4-Fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174066
Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393
7-ethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 13784150
2-piperazino-5,6-dihydro-7-methyl-6-oxo(7H) pyrrolo[2,3-d]pyrimidine
CID 13784154

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082103) is 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCN1CCCCC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is CBNULQILRLYABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-2-3-8-20-18-21-16(19)14-13-15(25)24(17(14)22-18)12-7-11-23-9-5-4-6-10-23/h2-13H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-(3-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 346.48 g/mol, XLogP of 2.04, 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-piperidin-1-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).