N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine

C26H43FN6 — CID 123822958

IUPACN'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine
SMILESCCCCC1CC(c2cnn3ccc(NCCNC4CCNCC4)nc23)CCCC(C)(F)C1
InChIInChI=1S/C26H43FN6/c1-3-4-6-20-17-21(7-5-11-26(2,27)18-20)23-19-31-33-16-10-24(32-25(23)33)30-15-14-29-22-8-12-28-13-9-22/h10,16,19-22,28-29H,3-9,11-15,17-18H2,1-2H3,(H,30,32)
InChIKeyNJRYAJMQIJUVGU-UHFFFAOYSA-N
MW458.67 g/mol
LogP5.07
Rot. Bonds9

About N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine

N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine (PubChem CID 123822958) has the molecular formula C26H43FN6 and a molecular weight of 458.67 g/mol. Its IUPAC name is N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine
PubChem CID123822958
Molecular FormulaC26H43FN6
Molecular Weight458.67 g/mol
Exact Mass458.35
IUPAC NameN'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine
SMILESCCCCC1CC(c2cnn3ccc(NCCNC4CCNCC4)nc23)CCCC(C)(F)C1
InChIInChI=1S/C26H43FN6/c1-3-4-6-20-17-21(7-5-11-26(2,27)18-20)23-19-31-33-16-10-24(32-25(23)33)30-15-14-29-22-8-12-28-13-9-22/h10,16,19-22,28-29H,3-9,11-15,17-18H2,1-2H3,(H,30,32)
InChIKeyNJRYAJMQIJUVGU-UHFFFAOYSA-N
XLogP5.07
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(2,5-difluorocyclohexa-2,4-dien-1-yl)-1-methyl-5-(4,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-4-yl)piperidin-3-amine
CID 68237187
(4R)-1-pyrazolo[1,5-a]pyrimidin-5-yl-4-(2,4,5-trifluorocyclohexa-2,4-dien-1-yl)piperidin-3-amine
CID 70796581
2-Piperazin-1-yl-3-(2,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine
CID 89810595
2-Piperazin-1-yl-3-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidine
CID 89810597
2-Ethyl-5-(4-fluoropentyl)-9-piperidin-4-yl-6-oxa-9,12,16,17,20-pentazatricyclo[11.5.2.016,19]icosa-1(19),13(20),14,17-tetraene
CID 137061192
N,N-dimethyl-6-(5,6,6-trifluorohex-5-enyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 141150483
5-Fluoro-1-(3-methylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-3-amine
CID 155274053
3-(diazinan-4-yl)-N-[(4Z,6E)-4-ethyl-7-fluoronona-4,6-dien-8-yn-2-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 170260141
6-(7-Azaspiro[3.5]nonan-2-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 170784997
3-(Piperidin-4-ylmethyl)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 174285975
3-(Piperidin-4-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 174285977
3-(Piperidin-4-ylmethyl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 174285978

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine?
The IUPAC name of N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine (CID 123822958) is N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine.
What is the SMILES notation for N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine?
The canonical SMILES for N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine is CCCCC1CC(c2cnn3ccc(NCCNC4CCNCC4)nc23)CCCC(C)(F)C1.
What is the InChIKey of N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine?
The InChIKey is NJRYAJMQIJUVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43FN6/c1-3-4-6-20-17-21(7-5-11-26(2,27)18-20)23-19-31-33-16-10-24(32-25(23)33)30-15-14-29-22-8-12-28-13-9-22/h10,16,19-22,28-29H,3-9,11-15,17-18H2,1-2H3,(H,30,32).
What are the key properties of N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine?
N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine has a molecular weight of 458.67 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-butyl-5-fluoro-5-methylcyclooctyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-piperidin-4-ylethane-1,2-diamine is sourced from PubChem (CID 123822958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).