1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C18H27N5O3 — CID 95354610

IUPAC1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCCOC[C@@H]3CCCO3)cnc21
InChIInChI=1S/C18H27N5O3/c1-13(2)23-17-14(10-21-23)9-15(11-20-17)22-18(24)19-6-4-7-25-12-16-5-3-8-26-16/h9-11,13,16H,3-8,12H2,1-2H3,(H2,19,22,24)/t16-/m0/s1
InChIKeyGXQVLFCAPAOSFB-INIZCTEOSA-N
MW361.45 g/mol
LogP2.72
Rot. Bonds8

About 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 95354610) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID95354610
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCC(C)n1ncc2cc(NC(=O)NCCCOC[C@@H]3CCCO3)cnc21
InChIInChI=1S/C18H27N5O3/c1-13(2)23-17-14(10-21-23)9-15(11-20-17)22-18(24)19-6-4-7-25-12-16-5-3-8-26-16/h9-11,13,16H,3-8,12H2,1-2H3,(H2,19,22,24)/t16-/m0/s1
InChIKeyGXQVLFCAPAOSFB-INIZCTEOSA-N
XLogP2.72
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
1-(4-fluorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 18101613
1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]urea
CID 95595268
1-(4-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40798942
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 94816028
1-(3-butoxypropyl)-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 87037539
1-(2-methoxyphenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 27734061
1-(3-chlorophenyl)-3-[3-(oxolan-2-ylmethoxy)propyl]urea
CID 17423697
1-(3-chlorophenyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 40881802
1-[3-(oxolan-2-ylmethoxy)propyl]-3-(1,3-thiazol-2-yl)urea
CID 47148470
1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040109
1,5-dimethyl-N-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]pyrazole-4-carboxamide
CID 94179237

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 95354610) is 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is CC(C)n1ncc2cc(NC(=O)NCCCOC[C@@H]3CCCO3)cnc21.
What is the InChIKey of 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is GXQVLFCAPAOSFB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-13(2)23-17-14(10-21-23)9-15(11-20-17)22-18(24)19-6-4-7-25-12-16-5-3-8-26-16/h9-11,13,16H,3-8,12H2,1-2H3,(H2,19,22,24)/t16-/m0/s1.
What are the key properties of 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 361.45 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2S)-oxolan-2-yl]methoxy]propyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 95354610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).