1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C21H27N7O — CID 121416741

IUPAC1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@@H]4N(C)C)ncc32)ccn1
InChIInChI=1S/C21H27N7O/c1-14-10-16(8-9-22-14)28-19-13-23-20(11-15(19)12-24-28)26-21(29)25-17-6-4-5-7-18(17)27(2)3/h8-13,17-18H,4-7H2,1-3H3,(H2,23,25,26,29)/t17-,18-/m0/s1
InChIKeyPLIOHLUFXUEUNM-ROUUACIJSA-N
MW393.50 g/mol
LogP3.12
Rot. Bonds4

About 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 121416741) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID121416741
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@@H]4N(C)C)ncc32)ccn1
InChIInChI=1S/C21H27N7O/c1-14-10-16(8-9-22-14)28-19-13-23-20(11-15(19)12-24-28)26-21(29)25-17-6-4-5-7-18(17)27(2)3/h8-13,17-18H,4-7H2,1-3H3,(H2,23,25,26,29)/t17-,18-/m0/s1
InChIKeyPLIOHLUFXUEUNM-ROUUACIJSA-N
XLogP3.12
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 89914090
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5-(4-aminopiperidin-1-yl)-1-(2-ethoxyethyl)-3-ethyl-N-(4-methylpyridin-2-yl)-1H-pyrazolo[4,3-d]pyrimidin-7-amine
CID 11575452

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 121416741) is 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is Cc1cc(-n2ncc3cc(NC(=O)N[C@H]4CCCC[C@@H]4N(C)C)ncc32)ccn1.
What is the InChIKey of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is PLIOHLUFXUEUNM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H27N7O/c1-14-10-16(8-9-22-14)28-19-13-23-20(11-15(19)12-24-28)26-21(29)25-17-6-4-5-7-18(17)27(2)3/h8-13,17-18H,4-7H2,1-3H3,(H2,23,25,26,29)/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 393.50 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 121416741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).