1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone

C26H25BrClN5O — CID 21065381

IUPAC1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H25BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h1-5,7-8,10-11,14,16,19,29H,6,9,12-13,15,17H2
InChIKeyKGKYFWFIBXIJQI-UHFFFAOYSA-N
MW538.88 g/mol
LogP5.71
Rot. Bonds6

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 21065381) has the molecular formula C26H25BrClN5O and a molecular weight of 538.88 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone
PubChem CID21065381
Molecular FormulaC26H25BrClN5O
Molecular Weight538.88 g/mol
Exact Mass537.09
IUPAC Name1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
InChIInChI=1S/C26H25BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h1-5,7-8,10-11,14,16,19,29H,6,9,12-13,15,17H2
InChIKeyKGKYFWFIBXIJQI-UHFFFAOYSA-N
XLogP5.71
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.88
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone (CID 21065381) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.
What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is KGKYFWFIBXIJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN5O/c27-21-16-30-33-24(14-23(31-26(21)33)20-10-4-5-11-22(20)28)29-15-19-9-6-12-32(17-19)25(34)13-18-7-2-1-3-8-18/h1-5,7-8,10-11,14,16,19,29H,6,9,12-13,15,17H2.
What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone?
1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 538.88 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 21065381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).