1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea

C20H25N7O — CID 130451676

IUPAC1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCCN1C[C@@H](C)[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1
InChIInChI=1S/C20H25N7O/c1-4-26-11-13(2)17(12-26)24-20(28)25-19-8-15-9-23-27(18(15)10-22-19)16-5-6-21-14(3)7-16/h5-10,13,17H,4,11-12H2,1-3H3,(H2,22,24,25,28)/t13-,17-/m1/s1
InChIKeySDTREQDOUOSPLI-CXAGYDPISA-N
MW379.47 g/mol
LogP2.59
Rot. Bonds4

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

1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (PubChem CID 130451676) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
PubChem CID130451676
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
SMILESCCN1C[C@@H](C)[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1
InChIInChI=1S/C20H25N7O/c1-4-26-11-13(2)17(12-26)24-20(28)25-19-8-15-9-23-27(18(15)10-22-19)16-5-6-21-14(3)7-16/h5-10,13,17H,4,11-12H2,1-3H3,(H2,22,24,25,28)/t13-,17-/m1/s1
InChIKeySDTREQDOUOSPLI-CXAGYDPISA-N
XLogP2.59
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4S)-4-cyclopropyl-1-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416699
1-[(1S,2S)-2-(dimethylamino)cyclohexyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416741
N-[(3R,4S)-1,4-dimethylpyrrolidin-3-yl]-2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]acetamide
CID 161230175
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416712
1-[(1S,2S)-2-(4-fluorophenyl)cyclopentyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121432326
1-[(3S,4S)-4-[(5-fluoro-3-pyridinyl)oxy]pyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416567
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-(1-phenyl-3-piperidin-1-ylpropyl)urea
CID 121418052
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 121416514
N-(1-methyl-4-phenylpyrrolidin-3-yl)-2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]acetamide
CID 159211873
1-[1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea
CID 146216032
2-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-N-[(3S,4R)-1,2,2-trimethyl-4-(2-methylphenyl)pyrrolidin-3-yl]acetamide
CID 159397030
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[[3-(1,2-oxazol-3-yl)phenyl]methyl]urea
CID 121416587

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea (CID 130451676) is 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is CCN1C[C@@H](C)[C@H](NC(=O)Nc2cc3cnn(-c4ccnc(C)c4)c3cn2)C1.
What is the InChIKey of 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
The InChIKey is SDTREQDOUOSPLI-CXAGYDPISA-N. The full InChI is InChI=1S/C20H25N7O/c1-4-26-11-13(2)17(12-26)24-20(28)25-19-8-15-9-23-27(18(15)10-22-19)16-5-6-21-14(3)7-16/h5-10,13,17H,4,11-12H2,1-3H3,(H2,22,24,25,28)/t13-,17-/m1/s1.
What are the key properties of 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea?
1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea has a molecular weight of 379.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-ethyl-4-methylpyrrolidin-3-yl]-3-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]urea is sourced from PubChem (CID 130451676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).