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

C33H34BrN5 — CID 142871387

IUPAC3-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
SMILESC=C/C=C\C(=C/C)CNc1cc(C2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)nc2c(Br)cnn12
InChIInChI=1S/C33H34BrN5/c1-3-5-8-23(4-2)20-35-32-19-31(37-33-30(34)21-36-39(32)33)25-13-15-38(16-14-25)22-24-11-12-29-27(17-24)18-26-9-6-7-10-28(26)29/h3-12,17,19,21,25,35H,1,13-16,18,20,22H2,2H3/b8-5-,23-4+
InChIKeyPRZXHKYAGOPYBU-OMQKHSCPSA-N
MW580.57 g/mol
LogP7.54
Rot. Bonds8

About 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

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 (PubChem CID 142871387) has the molecular formula C33H34BrN5 and a molecular weight of 580.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID142871387
Molecular FormulaC33H34BrN5
Molecular Weight580.57 g/mol
Exact Mass579.20
IUPAC Name3-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
SMILESC=C/C=C\C(=C/C)CNc1cc(C2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)nc2c(Br)cnn12
InChIInChI=1S/C33H34BrN5/c1-3-5-8-23(4-2)20-35-32-19-31(37-33-30(34)21-36-39(32)33)25-13-15-38(16-14-25)22-24-11-12-29-27(17-24)18-26-9-6-7-10-28(26)29/h3-12,17,19,21,25,35H,1,13-16,18,20,22H2,2H3/b8-5-,23-4+
InChIKeyPRZXHKYAGOPYBU-OMQKHSCPSA-N
XLogP7.54
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-5-[1-[(2-methylsulfanylphenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066491
3-bromo-5-[1-[(3E,5Z)-2-methyl-4-phenylocta-3,5,7-trienyl]piperidin-3-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090314
4-[[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]methyl]benzene-1,2-diol
CID 142870457
3-bromo-5-(1-methylsulfanylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 142870415
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11395520
3-bromo-5-(2-chlorophenyl)-N-[[1-(5-tricyclo[7.3.1.02,7]trideca-1(12),2(7),3,5,9(13),10-hexaenylmethyl)piperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 143441924
5-[[(3-bromo-5-cyclohexylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1,3-dihydroindol-2-one
CID 21066407
2-[3-bromo-7-[[1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]phenol
CID 143441416
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 21066161
5-[1-[[1-(benzenesulfonyl)-2,3-dihydropyrrol-5-yl]methyl]piperidin-4-yl]-3-bromo-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090132
2-[[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenol
CID 21065621
[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 21066131

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C\C(=C/C)CNc1cc(C2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)CC2)nc2c(Br)cnn12.
What is the InChIKey of 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?
The InChIKey is PRZXHKYAGOPYBU-OMQKHSCPSA-N. The full InChI is InChI=1S/C33H34BrN5/c1-3-5-8-23(4-2)20-35-32-19-31(37-33-30(34)21-36-39(32)33)25-13-15-38(16-14-25)22-24-11-12-29-27(17-24)18-26-9-6-7-10-28(26)29/h3-12,17,19,21,25,35H,1,13-16,18,20,22H2,2H3/b8-5-,23-4+.
What are the key properties of 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?
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 has a molecular weight of 580.57 g/mol, XLogP of 7.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142871387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).