bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C45H54Cl2FN21 — CID 158984286

IUPACbis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCNC4)nc23)cn1
InChIInChI=1S/2C15H18ClN7.C15H18FN7/c3*1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h3*6-9,18H,2-5,17H2,1H3
InChIKeyJPJMDQMLMGBVOD-UHFFFAOYSA-N
MW978.98 g/mol
LogP4.98
Rot. Bonds6

About bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 158984286) has the molecular formula C45H54Cl2FN21 and a molecular weight of 978.98 g/mol. Its IUPAC name is bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Namebis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID158984286
Molecular FormulaC45H54Cl2FN21
Molecular Weight978.98 g/mol
Exact Mass977.42
IUPAC Namebis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCNC4)nc23)cn1
InChIInChI=1S/2C15H18ClN7.C15H18FN7/c3*1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h3*6-9,18H,2-5,17H2,1H3
InChIKeyJPJMDQMLMGBVOD-UHFFFAOYSA-N
XLogP4.98
TPSA258.18 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.98
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16666182
N-[4-(7-amino-6-bromo-5-pyrrolidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71199071
5-[6-[4-(7-Amino-6-fluoro-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-3-yl)-1-methylpyrazol-5-yl]piperidin-3-yl]-6-fluoro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 163412190
CID 164958148
CID 164958148
N-[4-(7-amino-6-bromo-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyrazol-1-yl]-6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 71198921
5-cyclohexyl-N-(cyclopentylmethyl)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;5-cyclohexyl-N-ethyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine;N,5-dicyclohexyl-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 123470664
6-Bromo-3-(1-methylpyrazol-4-yl)-5-thiomorpholin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 143440171
6-Chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 143440865
(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
CID 157182433
3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-N-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157183377
3-bromo-5-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-chlorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-propan-2-yl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-chloro-5-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;3-chloro-5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157249884
7-chloro-5-(5-fluoro-3-pyridinyl)-3-propan-2-ylpyrazolo[1,5-a]pyrimidine;5-(5-fluoro-3-pyridinyl)-3-propan-2-yl-N-[2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine;2-(1H-pyrrolo[3,2-b]pyridin-3-yl)ethanamine
CID 157324151

Frequently Asked Questions

What is the IUPAC name of bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 158984286) is bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(Cl)c(C4CCCNC4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(F)c(C4CCCNC4)nc23)cn1.
What is the InChIKey of bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is JPJMDQMLMGBVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18ClN7.C15H18FN7/c3*1-22-8-10(6-19-22)11-7-20-23-14(17)12(16)13(21-15(11)23)9-3-2-4-18-5-9/h3*6-9,18H,2-5,17H2,1H3.
What are the key properties of bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 978.98 g/mol, XLogP of 4.98, 6 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-chloro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine);6-fluoro-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 158984286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).