3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

C22H30BrN5 — CID 163922193

IUPAC3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESC=C/C(=C\C=C/CC)CNc1cc(N[C@@H]2CCCC[C@H]2C)nc2c(Br)cnn12
InChIInChI=1S/C22H30BrN5/c1-4-6-7-11-17(5-2)14-24-21-13-20(26-19-12-9-8-10-16(19)3)27-22-18(23)15-25-28(21)22/h5-7,11,13,15-16,19,24H,2,4,8-10,12,14H2,1,3H3,(H,26,27)/b7-6-,17-11+/t16-,19-/m1/s1
InChIKeyRBIVYYPXACNZGZ-OJAXSPDQSA-N
MW444.42 g/mol
LogP5.97
Rot. Bonds8

About 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine

3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 163922193) has the molecular formula C22H30BrN5 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID163922193
Molecular FormulaC22H30BrN5
Molecular Weight444.42 g/mol
Exact Mass443.17
IUPAC Name3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESC=C/C(=C\C=C/CC)CNc1cc(N[C@@H]2CCCC[C@H]2C)nc2c(Br)cnn12
InChIInChI=1S/C22H30BrN5/c1-4-6-7-11-17(5-2)14-24-21-13-20(26-19-12-9-8-10-16(19)3)27-22-18(23)15-25-28(21)22/h5-7,11,13,15-16,19,24H,2,4,8-10,12,14H2,1,3H3,(H,26,27)/b7-6-,17-11+/t16-,19-/m1/s1
InChIKeyRBIVYYPXACNZGZ-OJAXSPDQSA-N
XLogP5.97
TPSA54.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine with MolForge

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Related Compounds

[(1S,2R)-2-[[3-bromo-7-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]cyclopentyl]methanol
CID 90047972
[(1R,2S)-2-[[3-bromo-7-[3-(dimethylamino)propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 58853443
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol
CID 11154670
7-N-[(2-aminopyrimidin-5-yl)methyl]-3-bromo-5-N-cyclohexylpyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 163513531
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
N-[(1Z,3E)-5-[[3-bromo-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-4-methylpenta-1,3-dienyl]methanimine oxide
CID 163540950
3-bromo-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]-5-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine;ethane
CID 143440606
3-bromo-5-N-cyclohexyl-7-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 21067210
2-[3-bromo-7-[3-[cyclopentyl(methyl)amino]propylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 142870766
3-bromo-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-5-[1-(9H-fluoren-2-ylmethyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 142871387
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
6-N-ethyl-2-N-(2-methylcyclohexyl)pyrazine-2,6-diamine
CID 78917909

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 163922193) is 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is C=C/C(=C\C=C/CC)CNc1cc(N[C@@H]2CCCC[C@H]2C)nc2c(Br)cnn12.
What is the InChIKey of 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is RBIVYYPXACNZGZ-OJAXSPDQSA-N. The full InChI is InChI=1S/C22H30BrN5/c1-4-6-7-11-17(5-2)14-24-21-13-20(26-19-12-9-8-10-16(19)3)27-22-18(23)15-25-28(21)22/h5-7,11,13,15-16,19,24H,2,4,8-10,12,14H2,1,3H3,(H,26,27)/b7-6-,17-11+/t16-,19-/m1/s1.
What are the key properties of 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 444.42 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-N-[(2E,4Z)-2-ethenylhepta-2,4-dienyl]-5-N-[(1R,2R)-2-methylcyclohexyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 163922193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).