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

C25H27BrN6S — CID 21066491

IUPAC3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1ccccc1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C25H27BrN6S/c1-33-23-7-3-2-6-20(23)17-31-11-8-19(9-12-31)22-13-24(28-15-18-5-4-10-27-14-18)32-25(30-22)21(26)16-29-32/h2-7,10,13-14,16,19,28H,8-9,11-12,15,17H2,1H3
InChIKeyXRYOLUMFFJHNDZ-UHFFFAOYSA-N
MW523.50 g/mol
LogP5.60
Rot. Bonds7

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

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066491) has the molecular formula C25H27BrN6S and a molecular weight of 523.50 g/mol. Its IUPAC name is 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID21066491
Molecular FormulaC25H27BrN6S
Molecular Weight523.50 g/mol
Exact Mass522.12
IUPAC Name3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCSc1ccccc1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1
InChIInChI=1S/C25H27BrN6S/c1-33-23-7-3-2-6-20(23)17-31-11-8-19(9-12-31)22-13-24(28-15-18-5-4-10-27-14-18)32-25(30-22)21(26)16-29-32/h2-7,10,13-14,16,19,28H,8-9,11-12,15,17H2,1H3
InChIKeyXRYOLUMFFJHNDZ-UHFFFAOYSA-N
XLogP5.60
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.50
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066490
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
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]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
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
CID 89056038
CID 89056038
3-bromo-N-(pyridin-3-ylmethyl)-5-[1-[4-(trifluoromethyl)cyclohexyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067153
CID 89056123
CID 89056123
5-[1-(1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066077
3-bromo-5-[1-[2-(iodoamino)oxiran-2-yl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090670
4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-N-cyclopentylpiperidine-1-carboxamide
CID 21066194
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 21066131

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066491) is 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is CSc1ccccc1CN1CCC(c2cc(NCc3cccnc3)n3ncc(Br)c3n2)CC1.
What is the InChIKey of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XRYOLUMFFJHNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN6S/c1-33-23-7-3-2-6-20(23)17-31-11-8-19(9-12-31)22-13-24(28-15-18-5-4-10-27-14-18)32-25(30-22)21(26)16-29-32/h2-7,10,13-14,16,19,28H,8-9,11-12,15,17H2,1H3.
What are the key properties of 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 523.50 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).