ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine

C25H29N7OS — CID 155585725

IUPACethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine
SMILESC=C.c1ccc(-c2cc(N3CCCOCC3)nc3c2cnn3-c2ccn[nH]2)c(SNC2CC2)c1
InChIInChI=1S/C23H25N7OS.C2H4/c1-2-5-20(32-28-16-6-7-16)17(4-1)18-14-22(29-10-3-12-31-13-11-29)26-23-19(18)15-25-30(23)21-8-9-24-27-21;1-2/h1-2,4-5,8-9,14-16,28H,3,6-7,10-13H2,(H,24,27);1-2H2
InChIKeyWSDTUYRZEOCQDB-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.60
Rot. Bonds6

About ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine

ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine (PubChem CID 155585725) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine.

Molecular Properties

Compound Nameethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine
PubChem CID155585725
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Nameethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine
SMILESC=C.c1ccc(-c2cc(N3CCCOCC3)nc3c2cnn3-c2ccn[nH]2)c(SNC2CC2)c1
InChIInChI=1S/C23H25N7OS.C2H4/c1-2-5-20(32-28-16-6-7-16)17(4-1)18-14-22(29-10-3-12-31-13-11-29)26-23-19(18)15-25-30(23)21-8-9-24-27-21;1-2/h1-2,4-5,8-9,14-16,28H,3,6-7,10-13H2,(H,24,27);1-2H2
InChIKeyWSDTUYRZEOCQDB-UHFFFAOYSA-N
XLogP4.60
TPSA83.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 155585704
4-[4-(1-methylsulfanylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 156754152
ethane;1-methyl-6-[[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]methyl]azepan-3-ol
CID 177242887
1-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]cyclohexane-1-carboxamide
CID 156754163
3-methyl-4-[4-(2-methylpyrazol-3-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 175084886
cyclohexyl(difluoro)methanamine;methanamine;4-[1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]morpholine
CID 155585703
4-(1H-pyrazol-5-yl)-1,4-oxazepane
CID 126655328
8-[4-[(3S)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-6-yl]-3-oxa-8-azabicyclo[3.2.1]octane
CID 177313312
cyclopropyl-methyl-[6-[(3R)-3-methylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]imino-oxo-λ6-sulfane
CID 175679888
ethane;7-methyl-4-[6-morpholin-4-yl-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]nonan-4-ol;2-methyl-3-(trifluoromethyl)pyridine
CID 176966435
2-[6-[(3R)-3-ethylmorpholin-4-yl]-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]-2-methylpropanenitrile
CID 166726969
4-[4-propan-2-ylsulfanyl-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-2-yl]morpholine
CID 118869614

Frequently Asked Questions

What is the IUPAC name of ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine?
The IUPAC name of ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine (CID 155585725) is ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine.
What is the SMILES notation for ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine?
The canonical SMILES for ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine is C=C.c1ccc(-c2cc(N3CCCOCC3)nc3c2cnn3-c2ccn[nH]2)c(SNC2CC2)c1.
What is the InChIKey of ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine?
The InChIKey is WSDTUYRZEOCQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS.C2H4/c1-2-5-20(32-28-16-6-7-16)17(4-1)18-14-22(29-10-3-12-31-13-11-29)26-23-19(18)15-25-30(23)21-8-9-24-27-21;1-2/h1-2,4-5,8-9,14-16,28H,3,6-7,10-13H2,(H,24,27);1-2H2.
What are the key properties of ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine?
ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine has a molecular weight of 475.62 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;N-[2-[6-(1,4-oxazepan-4-yl)-1-(1H-pyrazol-5-yl)pyrazolo[5,4-b]pyridin-4-yl]phenyl]sulfanylcyclopropanamine is sourced from PubChem (CID 155585725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).