1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C18H28N6O — CID 95575142

IUPAC1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NC[C@H](C)CN3CCCC3)cnc21
InChIInChI=1S/C18H28N6O/c1-13(2)24-17-15(10-21-24)8-16(11-19-17)22-18(25)20-9-14(3)12-23-6-4-5-7-23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H2,20,22,25)/t14-/m0/s1
InChIKeyYOEIKDAAFPQKGL-AWEZNQCLSA-N
MW344.46 g/mol
LogP2.87
Rot. Bonds6

About 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 95575142) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID95575142
Molecular FormulaC18H28N6O
Molecular Weight344.46 g/mol
Exact Mass344.23
IUPAC Name1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NC[C@H](C)CN3CCCC3)cnc21
InChIInChI=1S/C18H28N6O/c1-13(2)24-17-15(10-21-24)8-16(11-19-17)22-18(25)20-9-14(3)12-23-6-4-5-7-23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H2,20,22,25)/t14-/m0/s1
InChIKeyYOEIKDAAFPQKGL-AWEZNQCLSA-N
XLogP2.87
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
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CID 55818891
1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040136
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CID 61259933
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 95575142) is 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)NC[C@H](C)CN3CCCC3)cnc21.
What is the InChIKey of 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is YOEIKDAAFPQKGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N6O/c1-13(2)24-17-15(10-21-24)8-16(11-19-17)22-18(25)20-9-14(3)12-23-6-4-5-7-23/h8,10-11,13-14H,4-7,9,12H2,1-3H3,(H2,20,22,25)/t14-/m0/s1.
What are the key properties of 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 344.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 95575142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).