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

C19H32N6O — CID 58082104

IUPAC4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCCCC1)C(=O)C2
InChIInChI=1S/C19H32N6O/c1-2-3-9-21-19-22-17(20)15-14-16(26)25(18(15)23-19)13-8-7-12-24-10-5-4-6-11-24/h2-14H2,1H3,(H3,20,21,22,23)
InChIKeyWWJHGWUXALKZRT-UHFFFAOYSA-N
MW360.51 g/mol
LogP2.43
Rot. Bonds9

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

4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58082104) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58082104
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCCCC1)C(=O)C2
InChIInChI=1S/C19H32N6O/c1-2-3-9-21-19-22-17(20)15-14-16(26)25(18(15)23-19)13-8-7-12-24-10-5-4-6-11-24/h2-14H2,1H3,(H3,20,21,22,23)
InChIKeyWWJHGWUXALKZRT-UHFFFAOYSA-N
XLogP2.43
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.51
LogP ≤ 52.43
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
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
2-(Trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 153361639
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
2-piperazin-1-yl-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 13784161
5,7-dimethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 14856010
4,7-dimethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 14856013
4,7-dimethyl-2-piperazin-1-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one;hydrochloride
CID 14856014

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58082104) is 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCCN1CCCCC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WWJHGWUXALKZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-2-3-9-21-19-22-17(20)15-14-16(26)25(18(15)23-19)13-8-7-12-24-10-5-4-6-11-24/h2-14H2,1H3,(H3,20,21,22,23).
What are the key properties of 4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 360.51 g/mol, XLogP of 2.43, 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-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58082104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).