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

C22H39N7O — CID 58291012

IUPAC4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(C(C)(C)C)CC1)C(=O)C2
InChIInChI=1S/C22H39N7O/c1-5-6-9-24-21-25-19(23)17-16-18(30)29(20(17)26-21)11-8-7-10-27-12-14-28(15-13-27)22(2,3)4/h5-16H2,1-4H3,(H3,23,24,25,26)
InChIKeyKSODCAUCUCKGEP-UHFFFAOYSA-N
MW417.60 g/mol
LogP2.36
Rot. Bonds9

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

4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58291012) has the molecular formula C22H39N7O and a molecular weight of 417.60 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58291012
Molecular FormulaC22H39N7O
Molecular Weight417.60 g/mol
Exact Mass417.32
IUPAC Name4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(C(C)(C)C)CC1)C(=O)C2
InChIInChI=1S/C22H39N7O/c1-5-6-9-24-21-25-19(23)17-16-18(30)29(20(17)26-21)11-8-7-10-27-12-14-28(15-13-27)22(2,3)4/h5-16H2,1-4H3,(H3,23,24,25,26)
InChIKeyKSODCAUCUCKGEP-UHFFFAOYSA-N
XLogP2.36
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.60
LogP ≤ 52.36
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

4-amino-2-butoxy-7-[5-(4-tert-butylpiperazin-1-yl)pentyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290981
4-amino-2-(butylamino)-7-[4-(oxan-3-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497574
6-amino-2-(butylamino)-9-[3-(4-tert-butylpiperazin-1-yl)propyl]-7H-purin-8-one
CID 67224146
4-amino-2-(butylamino)-7-[3-(2,2-dimethyloxan-4-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497544
4-amino-7-[(3-ethylphenyl)methyl]-2-(pentylamino)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 163985248
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
6-amino-2-(butylamino)-9-[4-(4-butylpiperazin-1-yl)butyl]-7,8-dihydropurine-8-carbaldehyde
CID 175271306
7-benzyl-2-N-butyl-6-methylidene-5H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 163584990
4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
6-amino-2-(butylamino)-9-[4-(4-propan-2-ylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67224926
4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306250
6-amino-2-(butylamino)-9-[4-(4-cyclopentylpiperazin-1-yl)butyl]-7H-purin-8-one
CID 67223599

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58291012) is 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCCN1CCN(C(C)(C)C)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is KSODCAUCUCKGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N7O/c1-5-6-9-24-21-25-19(23)17-16-18(30)29(20(17)26-21)11-8-7-10-27-12-14-28(15-13-27)22(2,3)4/h5-16H2,1-4H3,(H3,23,24,25,26).
What are the key properties of 4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[4-(4-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 417.60 g/mol, XLogP of 2.36, 9 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-tert-butylpiperazin-1-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).