1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane

C29H34BrN5O2 — CID 142871505

IUPAC1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
SMILESCC.CC(C(=O)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1)c1ccccc1
InChIInChI=1S/C27H28BrN5O2.C2H6/c1-18(20-9-3-2-4-10-20)27(35)32-13-7-8-19(17-32)15-29-25-14-23(21-11-5-6-12-24(21)34)31-26-22(28)16-30-33(25)26;1-2/h2-6,9-12,14,16,18-19,29,34H,7-8,13,15,17H2,1H3;1-2H3
InChIKeyKFYVNLDOKPMCRG-UHFFFAOYSA-N
MW564.53 g/mol
LogP6.34
Rot. Bonds6

About 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane

1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane (PubChem CID 142871505) has the molecular formula C29H34BrN5O2 and a molecular weight of 564.53 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
PubChem CID142871505
Molecular FormulaC29H34BrN5O2
Molecular Weight564.53 g/mol
Exact Mass563.19
IUPAC Name1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane
SMILESCC.CC(C(=O)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1)c1ccccc1
InChIInChI=1S/C27H28BrN5O2.C2H6/c1-18(20-9-3-2-4-10-20)27(35)32-13-7-8-19(17-32)15-29-25-14-23(21-11-5-6-12-24(21)34)31-26-22(28)16-30-33(25)26;1-2/h2-6,9-12,14,16,18-19,29,34H,7-8,13,15,17H2,1H3;1-2H3
InChIKeyKFYVNLDOKPMCRG-UHFFFAOYSA-N
XLogP6.34
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 143090578
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388
3-[[[3-bromo-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(3,5-difluorophenyl)piperidine-1-carboxamide
CID 142870675
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 21065999
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 59511659
CID 136594029
CID 136594029

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane (CID 142871505) is 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane is CC.CC(C(=O)N1CCCC(CNc2cc(-c3ccccc3O)nc3c(Br)cnn23)C1)c1ccccc1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane?
The InChIKey is KFYVNLDOKPMCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN5O2.C2H6/c1-18(20-9-3-2-4-10-20)27(35)32-13-7-8-19(17-32)15-29-25-14-23(21-11-5-6-12-24(21)34)31-26-22(28)16-30-33(25)26;1-2/h2-6,9-12,14,16,18-19,29,34H,7-8,13,15,17H2,1H3;1-2H3.
What are the key properties of 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane?
1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane has a molecular weight of 564.53 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylpropan-1-one;ethane is sourced from PubChem (CID 142871505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).