1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

C27H37N7O2 — CID 166684844

IUPAC1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(CN2CCC(OC)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21
InChIInChI=1S/C27H37N7O2/c1-35-21-5-9-33(10-6-21)16-18-3-4-20(23(11-18)36-2)17-34-24-22(15-30-34)31-26(28)32-25(24)29-14-19-12-27(13-19)7-8-27/h3-4,11,15,19,21H,5-10,12-14,16-17H2,1-2H3,(H3,28,29,31,32)
InChIKeyYTDYWYVBSGATQY-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.68
Rot. Bonds9

About 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine

1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (PubChem CID 166684844) has the molecular formula C27H37N7O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
PubChem CID166684844
Molecular FormulaC27H37N7O2
Molecular Weight491.64 g/mol
Exact Mass491.30
IUPAC Name1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
SMILESCOc1cc(CN2CCC(OC)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21
InChIInChI=1S/C27H37N7O2/c1-35-21-5-9-33(10-6-21)16-18-3-4-20(23(11-18)36-2)17-34-24-22(15-30-34)31-26(28)32-25(24)29-14-19-12-27(13-19)7-8-27/h3-4,11,15,19,21H,5-10,12-14,16-17H2,1-2H3,(H3,28,29,31,32)
InChIKeyYTDYWYVBSGATQY-UHFFFAOYSA-N
XLogP3.68
TPSA103.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine with MolForge

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Related Compounds

1-[[4-[[5-amino-7-[(2,2-difluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 166685008
[4-[[4-[[5-amino-7-[(2-fluorospiro[2.3]hexan-5-yl)methylamino]pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 166684835
4-[[5-amino-7-(spiro[2.3]hexan-5-ylmethylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxy-N-(1-methylpyrrolidin-3-yl)benzamide
CID 156812836
7-N-butyl-1-[[2-methoxy-4-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328513
2-[2-[[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]methyl]-2,7-diazaspiro[4.4]nonan-7-yl]ethanol
CID 156812764
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
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
7-N-butyl-1-[[4-(chloromethyl)-2-methoxyphenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 156812871
1-[[4-[(cyclobutylamino)methyl]-2-methoxyphenyl]methyl]-7-N-(2-ethoxyethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328648
2-[4-[[5-amino-7-(butylamino)pyrazolo[4,5-d]pyrimidin-1-yl]methyl]-3-methoxyphenyl]pentan-2-ol
CID 166695331
1-[[2-methoxy-4-[[(4-methyloxan-4-yl)amino]methyl]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328691
7-N-(1-aminobutyl)-1-[[2-methoxy-4-[4-[(4-methylpiperazin-1-yl)methyl]phenoxy]phenyl]methyl]pyrazolo[4,5-d]pyrimidine-5,7-diamine
CID 146328561

Frequently Asked Questions

What is the IUPAC name of 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The IUPAC name of 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine (CID 166684844) is 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine.
What is the SMILES notation for 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The canonical SMILES for 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is COc1cc(CN2CCC(OC)CC2)ccc1Cn1ncc2nc(N)nc(NCC3CC4(CC4)C3)c21.
What is the InChIKey of 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
The InChIKey is YTDYWYVBSGATQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N7O2/c1-35-21-5-9-33(10-6-21)16-18-3-4-20(23(11-18)36-2)17-34-24-22(15-30-34)31-26(28)32-25(24)29-14-19-12-27(13-19)7-8-27/h3-4,11,15,19,21H,5-10,12-14,16-17H2,1-2H3,(H3,28,29,31,32).
What are the key properties of 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine?
1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine has a molecular weight of 491.64 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]-7-N-(spiro[2.3]hexan-5-ylmethyl)pyrazolo[4,5-d]pyrimidine-5,7-diamine is sourced from PubChem (CID 166684844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).