3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine

C22H28FN5 — CID 87057977

IUPAC3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
SMILESC=C(F)/C=C\C(=C/C)c1cn2c(n1)NC(=C)C(C1=CCN(CCCN)CC1)=C2
InChIInChI=1S/C22H28FN5/c1-4-18(7-6-16(2)23)21-15-28-14-20(17(3)25-22(28)26-21)19-8-12-27(13-9-19)11-5-10-24/h4,6-8,14-15H,2-3,5,9-13,24H2,1H3,(H,25,26)/b7-6-,18-4-
InChIKeySQPIWGIGASCHFX-KSQSSTPZSA-N
MW381.50 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine

3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine (PubChem CID 87057977) has the molecular formula C22H28FN5 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
PubChem CID87057977
Molecular FormulaC22H28FN5
Molecular Weight381.50 g/mol
Exact Mass381.23
IUPAC Name3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine
SMILESC=C(F)/C=C\C(=C/C)c1cn2c(n1)NC(=C)C(C1=CCN(CCCN)CC1)=C2
InChIInChI=1S/C22H28FN5/c1-4-18(7-6-16(2)23)21-15-28-14-20(17(3)25-22(28)26-21)19-8-12-27(13-9-19)11-5-10-24/h4,6-8,14-15H,2-3,5,9-13,24H2,1H3,(H,25,26)/b7-6-,18-4-
InChIKeySQPIWGIGASCHFX-KSQSSTPZSA-N
XLogP4.09
TPSA59.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

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4-(1H-imidazol-5-ylmethylidene)-1-propan-2-ylpiperidine
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1-ethyl-4-(1H-imidazol-5-ylmethylidene)piperidine
CID 11416895
4-(1h-Imidazol-4-yl)-1,2,3,6-tetrahydropyridine
CID 24729202
1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(1-methylpropyl)-, (E)-
CID 6442774
1H-Imidazole, 5-(2,6-dimethyl-1,5-heptadienyl)-1-(2-methylpropyl)-, (E)-
CID 6442784
2-[[4-[3-(Difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine
CID 70886626
N-[(4-fluorocyclohexa-1,5-dien-1-yl)methyl]-3-(5-methylimidazol-1-yl)propan-1-amine
CID 71168011
(2E,4E,6E)-6-fluoro-4-(1H-imidazol-5-yl)octa-2,4,6-trienenitrile
CID 89244422
4-[4-(4-Fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
CID 89442663
1-[2-[4-[5-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
CID 89442761
3-Fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
CID 89442822

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine (CID 87057977) is 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine is C=C(F)/C=C\C(=C/C)c1cn2c(n1)NC(=C)C(C1=CCN(CCCN)CC1)=C2.
What is the InChIKey of 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
The InChIKey is SQPIWGIGASCHFX-KSQSSTPZSA-N. The full InChI is InChI=1S/C22H28FN5/c1-4-18(7-6-16(2)23)21-15-28-14-20(17(3)25-22(28)26-21)19-8-12-27(13-9-19)11-5-10-24/h4,6-8,14-15H,2-3,5,9-13,24H2,1H3,(H,25,26)/b7-6-,18-4-.
What are the key properties of 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine?
3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine has a molecular weight of 381.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-7-methylidene-8H-imidazo[1,2-a]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-amine is sourced from PubChem (CID 87057977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).