2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

C27H26BrN5OS2 — CID 142871514

IUPAC2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(-c4cccs4)s3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C27H26BrN5OS2/c28-21-15-30-33-26(13-22(31-27(21)33)20-6-1-2-7-23(20)34)29-14-18-5-3-11-32(16-18)17-19-9-10-25(36-19)24-8-4-12-35-24/h1-2,4,6-10,12-13,15,18,29,34H,3,5,11,14,16-17H2
InChIKeyQZNOSEILSPNBME-UHFFFAOYSA-N
MW580.58 g/mol
LogP6.98
Rot. Bonds7

About 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol

2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (PubChem CID 142871514) has the molecular formula C27H26BrN5OS2 and a molecular weight of 580.58 g/mol. Its IUPAC name is 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.

Molecular Properties

Compound Name2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
PubChem CID142871514
Molecular FormulaC27H26BrN5OS2
Molecular Weight580.58 g/mol
Exact Mass579.08
IUPAC Name2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
SMILESOc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(-c4cccs4)s3)C2)n2ncc(Br)c2n1
InChIInChI=1S/C27H26BrN5OS2/c28-21-15-30-33-26(13-22(31-27(21)33)20-6-1-2-7-23(20)34)29-14-18-5-3-11-32(16-18)17-19-9-10-25(36-19)24-8-4-12-35-24/h1-2,4,6-10,12-13,15,18,29,34H,3,5,11,14,16-17H2
InChIKeyQZNOSEILSPNBME-UHFFFAOYSA-N
XLogP6.98
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol with MolForge

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Related Compounds

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
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
2-[3-bromo-7-[[1-[(3-phenylphenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142871502
2-[3-bromo-7-[[1-(oxan-4-yl)piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441919
[5-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 21066397
3-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]phenol
CID 21065784
2-[3-bromo-7-[[1-(4-methylphenyl)sulfinylpiperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143090388
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
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-bromo-5-(2-chlorophenyl)-N-[[1-(2,3-dihydrothiophen-3-ylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 70877246
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The IUPAC name of 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol (CID 142871514) is 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol.
What is the SMILES notation for 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The canonical SMILES for 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is Oc1ccccc1-c1cc(NCC2CCCN(Cc3ccc(-c4cccs4)s3)C2)n2ncc(Br)c2n1.
What is the InChIKey of 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
The InChIKey is QZNOSEILSPNBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN5OS2/c28-21-15-30-33-26(13-22(31-27(21)33)20-6-1-2-7-23(20)34)29-14-18-5-3-11-32(16-18)17-19-9-10-25(36-19)24-8-4-12-35-24/h1-2,4,6-10,12-13,15,18,29,34H,3,5,11,14,16-17H2.
What are the key properties of 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol?
2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol has a molecular weight of 580.58 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-7-[[1-[(5-thiophen-2-ylthiophen-2-yl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol is sourced from PubChem (CID 142871514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).