3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine

C20H29BrN4 — CID 143442125

IUPAC3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=CC/C=C(\C=C/C)C1C=C(NCC(C)CCC)n2ncc(Br)c2N1
InChIInChI=1S/C20H29BrN4/c1-5-8-11-16(10-7-3)18-12-19(22-13-15(4)9-6-2)25-20(24-18)17(21)14-23-25/h5,7,10-12,14-15,18,22,24H,1,6,8-9,13H2,2-4H3/b10-7-,16-11+
InChIKeyKZAIPGYHFVISBC-MDKZIDAVSA-N
MW405.38 g/mol
LogP5.34
Rot. Bonds9

About 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143442125) has the molecular formula C20H29BrN4 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143442125
Molecular FormulaC20H29BrN4
Molecular Weight405.38 g/mol
Exact Mass404.16
IUPAC Name3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
SMILESC=CC/C=C(\C=C/C)C1C=C(NCC(C)CCC)n2ncc(Br)c2N1
InChIInChI=1S/C20H29BrN4/c1-5-8-11-16(10-7-3)18-12-19(22-13-15(4)9-6-2)25-20(24-18)17(21)14-23-25/h5,7,10-12,14-15,18,22,24H,1,6,8-9,13H2,2-4H3/b10-7-,16-11+
InChIKeyKZAIPGYHFVISBC-MDKZIDAVSA-N
XLogP5.34
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.38
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine;ethane
CID 143090418
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
7-methylidene-6-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 144917454
6-[(E)-but-2-en-2-yl]-5-methyl-N-(2-methylpyrazol-3-yl)-4,5-dihydropyrimidin-2-amine
CID 145343959
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
4-[1-(3,4-dimethylpentanehydrazonoyl)-2-methylidene-4-pyridinyl]-N-(2-methylpyrazol-3-yl)-1,4-dihydropyrimidin-2-amine
CID 172922162
N-[(4-aminocyclopent-2-en-1-yl)methyl]-2-methylpyrazol-3-amine
CID 103542576
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
CID 143090419
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
CID 143440472
3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 143440819
3-methyl-7-methylidene-5-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine
CID 143441111
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine
CID 143441840

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine (CID 143442125) is 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine is C=CC/C=C(\C=C/C)C1C=C(NCC(C)CCC)n2ncc(Br)c2N1.
What is the InChIKey of 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KZAIPGYHFVISBC-MDKZIDAVSA-N. The full InChI is InChI=1S/C20H29BrN4/c1-5-8-11-16(10-7-3)18-12-19(22-13-15(4)9-6-2)25-20(24-18)17(21)14-23-25/h5,7,10-12,14-15,18,22,24H,1,6,8-9,13H2,2-4H3/b10-7-,16-11+.
What are the key properties of 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 405.38 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143442125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).