N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide

C17H21N7O — CID 129336048

IUPACN,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2c2ncnc3[nH]ncc23)n1C
InChIInChI=1S/C17H21N7O/c1-18-17(25)14-7-6-12(23(14)2)13-5-3-4-8-24(13)16-11-9-21-22-15(11)19-10-20-16/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,18,25)(H,19,20,21,22)/t13-/m0/s1
InChIKeyQBMYBWYRQOJYNC-ZDUSSCGKSA-N
MW339.40 g/mol
LogP1.78
Rot. Bonds3

About N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide

N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide (PubChem CID 129336048) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide
PubChem CID129336048
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC NameN,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide
SMILESCNC(=O)c1ccc([C@@H]2CCCCN2c2ncnc3[nH]ncc23)n1C
InChIInChI=1S/C17H21N7O/c1-18-17(25)14-7-6-12(23(14)2)13-5-3-4-8-24(13)16-11-9-21-22-15(11)19-10-20-16/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,18,25)(H,19,20,21,22)/t13-/m0/s1
InChIKeyQBMYBWYRQOJYNC-ZDUSSCGKSA-N
XLogP1.78
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide?
The IUPAC name of N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide (CID 129336048) is N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide.
What is the SMILES notation for N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide?
The canonical SMILES for N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide is CNC(=O)c1ccc([C@@H]2CCCCN2c2ncnc3[nH]ncc23)n1C.
What is the InChIKey of N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide?
The InChIKey is QBMYBWYRQOJYNC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N7O/c1-18-17(25)14-7-6-12(23(14)2)13-5-3-4-8-24(13)16-11-9-21-22-15(11)19-10-20-16/h6-7,9-10,13H,3-5,8H2,1-2H3,(H,18,25)(H,19,20,21,22)/t13-/m0/s1.
What are the key properties of N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide?
N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide has a molecular weight of 339.40 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-5-[(2S)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-2-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 129336048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).