N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide

C23H26N8O2 — CID 22347117

IUPACN-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1c(NC(=O)c2cccn2C)cccc1-c1nn(C2CCNCC2)c2ncnc(N)c12
InChIInChI=1S/C23H26N8O2/c1-30-12-4-7-17(30)23(32)28-16-6-3-5-15(20(16)33-2)19-18-21(24)26-13-27-22(18)31(29-19)14-8-10-25-11-9-14/h3-7,12-14,25H,8-11H2,1-2H3,(H,28,32)(H2,24,26,27)
InChIKeyDDQGTMUTPQAGSH-UHFFFAOYSA-N
MW446.52 g/mol
LogP2.60
Rot. Bonds5

About N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide

N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide (PubChem CID 22347117) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide
PubChem CID22347117
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC NameN-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide
SMILESCOc1c(NC(=O)c2cccn2C)cccc1-c1nn(C2CCNCC2)c2ncnc(N)c12
InChIInChI=1S/C23H26N8O2/c1-30-12-4-7-17(30)23(32)28-16-6-3-5-15(20(16)33-2)19-18-21(24)26-13-27-22(18)31(29-19)14-8-10-25-11-9-14/h3-7,12-14,25H,8-11H2,1-2H3,(H,28,32)(H2,24,26,27)
InChIKeyDDQGTMUTPQAGSH-UHFFFAOYSA-N
XLogP2.60
TPSA124.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]furan-2-carboxamide
CID 22347372
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
CID 159666405
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1,2-oxazole-5-carboxamide
CID 22347301
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1H-indole-6-carboxamide
CID 20817348
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2,4-difluorobenzamide
CID 22346979
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-cyclohexylbenzamide
CID 22347196
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-6-methylpyridine-3-carboxamide
CID 22347206
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-4-phenylmethoxy-1H-indole-2-carboxamide
CID 20817354
N-[4-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 22347232
methyl 2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3-chloro-1H-indole-6-carboxylate;hydrochloride
CID 138522632
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
CID 174469839
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CID 6539956

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide (CID 22347117) is N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide is COc1c(NC(=O)c2cccn2C)cccc1-c1nn(C2CCNCC2)c2ncnc(N)c12.
What is the InChIKey of N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is DDQGTMUTPQAGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O2/c1-30-12-4-7-17(30)23(32)28-16-6-3-5-15(20(16)33-2)19-18-21(24)26-13-27-22(18)31(29-19)14-8-10-25-11-9-14/h3-7,12-14,25H,8-11H2,1-2H3,(H,28,32)(H2,24,26,27).
What are the key properties of N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide?
N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 22347117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).