(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine

C21H29FN4S — CID 155735830

IUPAC(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine
SMILESC=C(/C=C\CC(C)F)C1=C2CC(C/N=C/C=C\N)CN2C(C(=C)SC)=NC1
InChIInChI=1S/C21H29FN4S/c1-15(7-5-8-16(2)22)19-13-25-21(17(3)27-4)26-14-18(11-20(19)26)12-24-10-6-9-23/h5-7,9-10,16,18H,1,3,8,11-14,23H2,2,4H3/b7-5-,9-6-,24-10+
InChIKeyNYCUTBFAGQRGAZ-WIAQGCSNSA-N
MW388.56 g/mol
LogP4.25
Rot. Bonds9

About (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine

(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine (PubChem CID 155735830) has the molecular formula C21H29FN4S and a molecular weight of 388.56 g/mol. Its IUPAC name is (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine
PubChem CID155735830
Molecular FormulaC21H29FN4S
Molecular Weight388.56 g/mol
Exact Mass388.21
IUPAC Name(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine
SMILESC=C(/C=C\CC(C)F)C1=C2CC(C/N=C/C=C\N)CN2C(C(=C)SC)=NC1
InChIInChI=1S/C21H29FN4S/c1-15(7-5-8-16(2)22)19-13-25-21(17(3)27-4)26-14-18(11-20(19)26)12-24-10-6-9-23/h5-7,9-10,16,18H,1,3,8,11-14,23H2,2,4H3/b7-5-,9-6-,24-10+
InChIKeyNYCUTBFAGQRGAZ-WIAQGCSNSA-N
XLogP4.25
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine?
The IUPAC name of (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine (CID 155735830) is (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine is C=C(/C=C\CC(C)F)C1=C2CC(C/N=C/C=C\N)CN2C(C(=C)SC)=NC1.
What is the InChIKey of (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine?
The InChIKey is NYCUTBFAGQRGAZ-WIAQGCSNSA-N. The full InChI is InChI=1S/C21H29FN4S/c1-15(7-5-8-16(2)22)19-13-25-21(17(3)27-4)26-14-18(11-20(19)26)12-24-10-6-9-23/h5-7,9-10,16,18H,1,3,8,11-14,23H2,2,4H3/b7-5-,9-6-,24-10+.
What are the key properties of (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine?
(Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine has a molecular weight of 388.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[4-[(3Z)-6-fluorohepta-1,3-dien-2-yl]-1-(1-methylsulfanylethenyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methylimino]prop-1-en-1-amine is sourced from PubChem (CID 155735830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).