1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone

C23H31ClN8O2 — CID 165370799

IUPAC1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
SMILESCCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(=O)CCl)CC4)cc3OC)c12
InChIInChI=1S/C23H31ClN8O2/c1-3-4-7-26-22-21-17(29-23(25)30-22)13-28-32(21)14-18-19(34-2)10-16(12-27-18)15-5-8-31(9-6-15)20(33)11-24/h10,12-13,15H,3-9,11,14H2,1-2H3,(H3,25,26,29,30)
InChIKeyKNEFAAQDNQFSDH-UHFFFAOYSA-N
MW487.01 g/mol
LogP3.02
Rot. Bonds9

About 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone

1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone (PubChem CID 165370799) has the molecular formula C23H31ClN8O2 and a molecular weight of 487.01 g/mol. Its IUPAC name is 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
PubChem CID165370799
Molecular FormulaC23H31ClN8O2
Molecular Weight487.01 g/mol
Exact Mass486.23
IUPAC Name1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone
SMILESCCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(=O)CCl)CC4)cc3OC)c12
InChIInChI=1S/C23H31ClN8O2/c1-3-4-7-26-22-21-17(29-23(25)30-22)13-28-32(21)14-18-19(34-2)10-16(12-27-18)15-5-8-31(9-6-15)20(33)11-24/h10,12-13,15H,3-9,11,14H2,1-2H3,(H3,25,26,29,30)
InChIKeyKNEFAAQDNQFSDH-UHFFFAOYSA-N
XLogP3.02
TPSA124.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.01
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone with MolForge

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Related Compounds

1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 166695183
7-N-butyl-1-[[3-methoxy-5-[1-(oxan-4-ylmethyl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813388
1-[[3-methoxy-5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813420
[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 170158356
1-[(3-methoxy-5-piperidin-4-yl-2-pyridinyl)methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813398
tert-butyl 2-[6-[[5-amino-7-(1-hydroxyhexan-3-ylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidine-1-carboxylate
CID 156813514
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
1-[[3-methoxy-5-[1-(1-propan-2-ylazetidin-3-yl)piperidin-4-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156813453
(3S)-3-[[5-amino-1-[[3-methoxy-5-[2-(oxan-4-yl)-2-azaspiro[3.5]nonan-7-yl]-2-pyridinyl]methyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]hexan-1-ol
CID 166684861
4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-(difluoromethoxy)benzoic acid
CID 156813200
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
1-[[5-(2-aminopropan-2-yl)-2-methoxyphenyl]methyl]-7-N-butylpyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 166695296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone (CID 165370799) is 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone is CCCCNc1nc(N)nc2cnn(Cc3ncc(C4CCN(C(=O)CCl)CC4)cc3OC)c12.
What is the InChIKey of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone?
The InChIKey is KNEFAAQDNQFSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN8O2/c1-3-4-7-26-22-21-17(29-23(25)30-22)13-28-32(21)14-18-19(34-2)10-16(12-27-18)15-5-8-31(9-6-15)20(33)11-24/h10,12-13,15H,3-9,11,14H2,1-2H3,(H3,25,26,29,30).
What are the key properties of 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone?
1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone has a molecular weight of 487.01 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-5-methoxy-3-pyridinyl]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 165370799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).