1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C27H35N9O — CID 127049791

IUPAC1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1cccnc1
InChIInChI=1S/C27H35N9O/c1-34(2)21-8-11-35(12-9-21)13-14-36-27-24(26(28)31-18-32-27)25(33-36)20-6-7-22(23(15-20)37-3)30-17-19-5-4-10-29-16-19/h4-7,10,15-16,18,21,30H,8-9,11-14,17H2,1-3H3,(H2,28,31,32)
InChIKeyVOYKXWNIXXREEX-UHFFFAOYSA-N
MW501.64 g/mol
LogP3.12
Rot. Bonds9

About 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 127049791) has the molecular formula C27H35N9O and a molecular weight of 501.64 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID127049791
Molecular FormulaC27H35N9O
Molecular Weight501.64 g/mol
Exact Mass501.30
IUPAC Name1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1cccnc1
InChIInChI=1S/C27H35N9O/c1-34(2)21-8-11-35(12-9-21)13-14-36-27-24(26(28)31-18-32-27)25(33-36)20-6-7-22(23(15-20)37-3)30-17-19-5-4-10-29-16-19/h4-7,10,15-16,18,21,30H,8-9,11-14,17H2,1-3H3,(H2,28,31,32)
InChIKeyVOYKXWNIXXREEX-UHFFFAOYSA-N
XLogP3.12
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.64
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

Dorsomorphin
CID 11524144
Bos172722
CID 73386890
tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo(3,4-d)pyrimidin-3-yl)-2-methoxyphenyl)carbamate
CID 121231408
Tert-Butyl {4-[4-Amino-1-(Propan-2-Yl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]-2-Methoxyphenyl}carbamate
CID 24905150
N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
3-(6-{4-[2-(Piperidin-1-yl)ethoxy]phenyl}pyrazolo[1,5-a]pyrimidin-3-yl)pyridine
CID 5329452
Pyrazolo[3,4-d]pyrimidine 5
CID 6539956
benzyl N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)carbamate
CID 6539957
Pyrazolo[3,4-d]pyrimidine 7
CID 6539958
N-(4-{4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-methoxyphenyl)benzenesulfonamide
CID 6539959
Pyrazolo[3,4-d]pyrimidine 9
CID 6539960

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 127049791) is 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NCc1cccnc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is VOYKXWNIXXREEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O/c1-34(2)21-8-11-35(12-9-21)13-14-36-27-24(26(28)31-18-32-27)25(33-36)20-6-7-22(23(15-20)37-3)30-17-19-5-4-10-29-16-19/h4-7,10,15-16,18,21,30H,8-9,11-14,17H2,1-3H3,(H2,28,31,32).
What are the key properties of 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 501.64 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-[3-methoxy-4-(pyridin-3-ylmethylamino)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 127049791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).