[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone

C32H30ClN5O2 — CID 163938963

IUPAC[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone
SMILESCc1cnn2c(NCC3CCCN(C(=O)c4ccccc4Oc4ccccc4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C32H30ClN5O2/c1-22-19-35-38-30(18-28(36-31(22)38)25-13-5-7-15-27(25)33)34-20-23-10-9-17-37(21-23)32(39)26-14-6-8-16-29(26)40-24-11-3-2-4-12-24/h2-8,11-16,18-19,23,34H,9-10,17,20-21H2,1H3
InChIKeyRPHLTMJHGMWUFI-UHFFFAOYSA-N
MW552.08 g/mol
LogP7.11
Rot. Bonds7

About [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone

[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone (PubChem CID 163938963) has the molecular formula C32H30ClN5O2 and a molecular weight of 552.08 g/mol. Its IUPAC name is [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone
PubChem CID163938963
Molecular FormulaC32H30ClN5O2
Molecular Weight552.08 g/mol
Exact Mass551.21
IUPAC Name[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone
SMILESCc1cnn2c(NCC3CCCN(C(=O)c4ccccc4Oc4ccccc4)C3)cc(-c3ccccc3Cl)nc12
InChIInChI=1S/C32H30ClN5O2/c1-22-19-35-38-30(18-28(36-31(22)38)25-13-5-7-15-27(25)33)34-20-23-10-9-17-37(21-23)32(39)26-14-6-8-16-29(26)40-24-11-3-2-4-12-24/h2-8,11-16,18-19,23,34H,9-10,17,20-21H2,1H3
InChIKeyRPHLTMJHGMWUFI-UHFFFAOYSA-N
XLogP7.11
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.08
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-chlorophenyl)-3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213622
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-(2-methoxyphenyl)piperidine-1-carboxamide
CID 21065999
5-(2-chlorophenyl)-3-methyl-N-[(1-naphthalen-2-ylsulfonylpiperidin-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 71213619
3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 21065996
[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 143442073
CID 89365510
CID 89365510
3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
CID 143440863
4-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidine-1-carboxamide
CID 21066310
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
methyl 4-[[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzoate
CID 21067318
CID 136594029
CID 136594029
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623

Frequently Asked Questions

What is the IUPAC name of [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone?
The IUPAC name of [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone (CID 163938963) is [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone.
What is the SMILES notation for [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone?
The canonical SMILES for [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone is Cc1cnn2c(NCC3CCCN(C(=O)c4ccccc4Oc4ccccc4)C3)cc(-c3ccccc3Cl)nc12.
What is the InChIKey of [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone?
The InChIKey is RPHLTMJHGMWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5O2/c1-22-19-35-38-30(18-28(36-31(22)38)25-13-5-7-15-27(25)33)34-20-23-10-9-17-37(21-23)32(39)26-14-6-8-16-29(26)40-24-11-3-2-4-12-24/h2-8,11-16,18-19,23,34H,9-10,17,20-21H2,1H3.
What are the key properties of [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone?
[3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone has a molecular weight of 552.08 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[5-(2-chlorophenyl)-3-methylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone is sourced from PubChem (CID 163938963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).