5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C28H30BrN7O2S — CID 143090132

IUPAC5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccccc1)N1CCC=C1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C28H30BrN7O2S/c29-25-19-32-36-27(31-18-21-6-4-12-30-17-21)16-26(33-28(25)36)22-10-14-34(15-11-22)20-23-7-5-13-35(23)39(37,38)24-8-2-1-3-9-24/h1-4,6-9,12,16-17,19,22,31H,5,10-11,13-15,18,20H2
InChIKeyCYEYRDSJPPQHNG-UHFFFAOYSA-N
MW608.57 g/mol
LogP4.66
Rot. Bonds8

About 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143090132) has the molecular formula C28H30BrN7O2S and a molecular weight of 608.57 g/mol. Its IUPAC name is 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143090132
Molecular FormulaC28H30BrN7O2S
Molecular Weight608.57 g/mol
Exact Mass607.14
IUPAC Name5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO=S(=O)(c1ccccc1)N1CCC=C1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C28H30BrN7O2S/c29-25-19-32-36-27(31-18-21-6-4-12-30-17-21)16-26(33-28(25)36)22-10-14-34(15-11-22)20-23-7-5-13-35(23)39(37,38)24-8-2-1-3-9-24/h1-4,6-9,12,16-17,19,22,31H,5,10-11,13-15,18,20H2
InChIKeyCYEYRDSJPPQHNG-UHFFFAOYSA-N
XLogP4.66
TPSA95.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
CID 89055425
CID 89055425
3-bromo-5-[1-(2-fluorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066482
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 21066131
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
3-bromo-5-(1-cyclopentylsulfonylpiperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066600
3-bromo-5-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;propane
CID 142870934
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067153
3-bromo-5-[1-(2,6-dichlorophenyl)sulfonylpiperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066468

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 143090132) is 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is O=S(=O)(c1ccccc1)N1CCC=C1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is CYEYRDSJPPQHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN7O2S/c29-25-19-32-36-27(31-18-21-6-4-12-30-17-21)16-26(33-28(25)36)22-10-14-34(15-11-22)20-23-7-5-13-35(23)39(37,38)24-8-2-1-3-9-24/h1-4,6-9,12,16-17,19,22,31H,5,10-11,13-15,18,20H2.
What are the key properties of 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 608.57 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143090132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).