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

C21H37N7O — CID 58291036

IUPAC4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCC)CC1)C(=O)C2
InChIInChI=1S/C21H37N7O/c1-3-5-8-23-21-24-19(22)17-16-18(29)28(20(17)25-21)11-7-6-10-27-14-12-26(9-4-2)13-15-27/h3-16H2,1-2H3,(H3,22,23,24,25)
InChIKeyWIUZAYWVXIVUHY-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.97
Rot. Bonds11

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

4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58291036) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58291036
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCC)CC1)C(=O)C2
InChIInChI=1S/C21H37N7O/c1-3-5-8-23-21-24-19(22)17-16-18(29)28(20(17)25-21)11-7-6-10-27-14-12-26(9-4-2)13-15-27/h3-16H2,1-2H3,(H3,22,23,24,25)
InChIKeyWIUZAYWVXIVUHY-UHFFFAOYSA-N
XLogP1.97
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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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
2-(Trifluoromethyl)-4-(3,3,3-trifluoropropylamino)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 153361639
2-(4-butylpiperazin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 3078679
Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393
4-(4-Methylsulfonylpiperazin-1-yl)-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 53298850
1-{3-[(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)amino]propyl}pyrrolidin-2-one
CID 56894712

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58291036) is 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(CCC)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WIUZAYWVXIVUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-3-5-8-23-21-24-19(22)17-16-18(29)28(20(17)25-21)11-7-6-10-27-14-12-26(9-4-2)13-15-27/h3-16H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 403.58 g/mol, XLogP of 1.97, 11 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-[4-(4-propylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58291036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).