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

C18H31N7O — CID 58291011

IUPAC4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCN(C)CC1)C(=O)C2
InChIInChI=1S/C18H31N7O/c1-3-4-6-20-18-21-16(19)14-13-15(26)25(17(14)22-18)8-5-7-24-11-9-23(2)10-12-24/h3-13H2,1-2H3,(H3,19,20,21,22)
InChIKeyUKPXOGGVPWGGBF-UHFFFAOYSA-N
MW361.49 g/mol
LogP0.80
Rot. Bonds8

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

4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58291011) has the molecular formula C18H31N7O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58291011
Molecular FormulaC18H31N7O
Molecular Weight361.49 g/mol
Exact Mass361.26
IUPAC Name4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCN(C)CC1)C(=O)C2
InChIInChI=1S/C18H31N7O/c1-3-4-6-20-18-21-16(19)14-13-15(26)25(17(14)22-18)8-5-7-24-11-9-23(2)10-12-24/h3-13H2,1-2H3,(H3,19,20,21,22)
InChIKeyUKPXOGGVPWGGBF-UHFFFAOYSA-N
XLogP0.80
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(hexahydro-1H-1,4-diazepin-1-yl)-7-methyl-
CID 3078642
1-Piperazinecarboxamide, N,N-diethyl-4-(6,7-dihydro-7-methyl-6-oxo-5H-pyrrolo(2,3-d)pyrimidin-2-yl)-
CID 3078643
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(4-ethyl-1-piperazinyl)-7-methyl-, monohydrochloride
CID 3078674
6H-Pyrrolo(2,3-d)pyrimidin-6-one, 5,7-dihydro-2-(4-butyl-1-piperazinyl)-7-methyl-, monohydrochloride
CID 3078678
2-(4-ethylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078675
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-(4-propan-2-ylpiperazin-1-yl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078677
2-(4-butylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078679
2-(4-butan-2-ylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078681

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58291011) is 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCN1CCN(C)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is UKPXOGGVPWGGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N7O/c1-3-4-6-20-18-21-16(19)14-13-15(26)25(17(14)22-18)8-5-7-24-11-9-23(2)10-12-24/h3-13H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 361.49 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(butylamino)-7-[3-(4-methylpiperazin-1-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58291011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).