6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one

C22H33N9O — CID 25070828

IUPAC6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)CC4)nc3)c2n1
InChIInChI=1S/C22H33N9O/c1-4-5-10-24-21-27-19(23)18-20(28-21)31(22(32)26-18)14-15-6-7-17(25-13-15)30-11-8-16(9-12-30)29(2)3/h6-7,13,16H,4-5,8-12,14H2,1-3H3,(H,26,32)(H3,23,24,27,28)
InChIKeyJCXFUFGKTZEQLI-UHFFFAOYSA-N
MW439.57 g/mol
LogP1.89
Rot. Bonds8

About 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 25070828) has the molecular formula C22H33N9O and a molecular weight of 439.57 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID25070828
Molecular FormulaC22H33N9O
Molecular Weight439.57 g/mol
Exact Mass439.28
IUPAC Name6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)CC4)nc3)c2n1
InChIInChI=1S/C22H33N9O/c1-4-5-10-24-21-27-19(23)18-20(28-21)31(22(32)26-18)14-15-6-7-17(25-13-15)30-11-8-16(9-12-30)29(2)3/h6-7,13,16H,4-5,8-12,14H2,1-3H3,(H,26,32)(H3,23,24,27,28)
InChIKeyJCXFUFGKTZEQLI-UHFFFAOYSA-N
XLogP1.89
TPSA120.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Palbociclib
CID 5330286
Palbociclib hydrochloride
CID 11431660
8-cyclopropyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330260
Pyrido-[2,3-d]-pyrimidin-7-one 20
CID 5330262
8-cyclohexyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330263
6-bromo-8-cyclopentyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330264
8-cyclopentyl-6-fluoro-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330265
Pyrido-[2,3-d]-pyrimidin-7-one 23
CID 5330266
8-cyclopentyl-6-methyl-2-{[5-(piperazin-1-yl)pyridin-2-yl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330267
Pyrido-[2,3-d]-pyrimidin-7-one 25
CID 5330268
Pyrido-[2,3-d]-pyrimidin-7-one 33
CID 5330276
Pyrido[2,3-d]pyriMidin-7(8H)-one, 8-cyclopentyl-5-Methyl-2-[[5-(1-piperazinyl)-2-pyridinyl]aMino]-
CID 5330281

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one (CID 25070828) is 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCC(N(C)C)CC4)nc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is JCXFUFGKTZEQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N9O/c1-4-5-10-24-21-27-19(23)18-20(28-21)31(22(32)26-18)14-15-6-7-17(25-13-15)30-11-8-16(9-12-30)29(2)3/h6-7,13,16H,4-5,8-12,14H2,1-3H3,(H,26,32)(H3,23,24,27,28).
What are the key properties of 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 439.57 g/mol, XLogP of 1.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)piperidin-1-yl]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 25070828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).