tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

C47H66N14O2 — CID 157429039

IUPACtert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C26H37N7O2.C21H29N7/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-27-14-16(12-23-27)18-13-24-28-20(25-17-7-3-2-4-8-17)10-19(26-21(18)28)15-6-5-9-22-11-15/h13-16,18,20,29H,5-12,17H2,1-4H3;10,12-15,17,22,25H,2-9,11H2,1H3
InChIKeyBQHQVJMWYOPLCD-UHFFFAOYSA-N
MW859.14 g/mol
LogP8.33
Rot. Bonds8

About tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157429039) has the molecular formula C47H66N14O2 and a molecular weight of 859.14 g/mol. Its IUPAC name is tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Nametert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID157429039
Molecular FormulaC47H66N14O2
Molecular Weight859.14 g/mol
Exact Mass858.55
IUPAC Nametert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCNC4)nc23)cn1
InChIInChI=1S/C26H37N7O2.C21H29N7/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-27-14-16(12-23-27)18-13-24-28-20(25-17-7-3-2-4-8-17)10-19(26-21(18)28)15-6-5-9-22-11-15/h13-16,18,20,29H,5-12,17H2,1-4H3;10,12-15,17,22,25H,2-9,11H2,1H3
InChIKeyBQHQVJMWYOPLCD-UHFFFAOYSA-N
XLogP8.33
TPSA161.65 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.14
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

4-{4-[8-(1-p-Tolyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridine-2-ylamino]-phenyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 49839608
tert-butyl (3R)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891446
5-(1-(t-butoxycarbonyl)piperidin-4-yl)-7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidine
CID 20816905
5-{7-(2-(1(S)-phenylethyl)amino-4-pyridyl)-8-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo[4,3-c]pyrimidin-5-yl}-2-(tert-butoxycarbonyl)-(1R)-2,5-diaza-bicyclo[2.2.1]heptane
CID 20816914
Tert-butyl 4-[7-[2-(1-phenylethylamino)-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]piperidine-1-carboxylate
CID 22346613
Tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluoropiperidine-1-carboxylate
CID 57891253
tert-butyl (1S)-5-[7-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59106038
tert-butyl (5S)-3-[7-amino-6-fluoro-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68273367
Tert-butyl 4-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethylamino]piperidine-1-carboxylate
CID 68443418
tert-butyl N-[1-[2-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]ethyl]piperidin-4-yl]carbamate
CID 68443585
tert-butyl N-[1-[3-[4,6-bis(4-fluorophenyl)-5-pyridin-4-ylpyrazolo[3,4-b]pyridin-2-yl]propyl]piperidin-4-yl]carbamate
CID 68443601
Tert-butyl 3-[7-amino-3-[6-(2-fluorocyclohexa-1,5-dien-1-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121366916

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157429039) is tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCNC4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is BQHQVJMWYOPLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2.C21H29N7/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-27-14-16(12-23-27)18-13-24-28-20(25-17-7-3-2-4-8-17)10-19(26-21(18)28)15-6-5-9-22-11-15/h13-16,18,20,29H,5-12,17H2,1-4H3;10,12-15,17,22,25H,2-9,11H2,1H3.
What are the key properties of tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine?
tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 859.14 g/mol, XLogP of 8.33, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-cyclohexyl-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157429039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).