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

C21H37N7O — CID 58290987

IUPAC4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCN(CC(C)C)CC1)C(=O)C2
InChIInChI=1S/C21H37N7O/c1-4-5-7-23-21-24-19(22)17-14-18(29)28(20(17)25-21)9-6-8-26-10-12-27(13-11-26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,22,23,24,25)
InChIKeyTWVNMWVQHRUTFO-UHFFFAOYSA-N
MW403.58 g/mol
LogP1.82
Rot. Bonds10

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

4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58290987) has the molecular formula C21H37N7O and a molecular weight of 403.58 g/mol. Its IUPAC name is 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58290987
Molecular FormulaC21H37N7O
Molecular Weight403.58 g/mol
Exact Mass403.31
IUPAC Name4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCNc1nc(N)c2c(n1)N(CCCN1CCN(CC(C)C)CC1)C(=O)C2
InChIInChI=1S/C21H37N7O/c1-4-5-7-23-21-24-19(22)17-14-18(29)28(20(17)25-21)9-6-8-26-10-12-27(13-11-26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,22,23,24,25)
InChIKeyTWVNMWVQHRUTFO-UHFFFAOYSA-N
XLogP1.82
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.58
LogP ≤ 51.82
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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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58290987) is 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCNc1nc(N)c2c(n1)N(CCCN1CCN(CC(C)C)CC1)C(=O)C2.
What is the InChIKey of 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is TWVNMWVQHRUTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N7O/c1-4-5-7-23-21-24-19(22)17-14-18(29)28(20(17)25-21)9-6-8-26-10-12-27(13-11-26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,22,23,24,25).
What are the key properties of 4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-(butylamino)-7-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 403.58 g/mol, XLogP of 1.82, 10 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-(2-methylpropyl)piperazin-1-yl]propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58290987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).