N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine

C23H33FN4S — CID 155735770

IUPACN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(=C)S/C=C\C)N2C1
InChIInChI=1S/C23H33FN4S/c1-6-11-26-14-19-13-22-20(21(25-5)10-8-9-17(3)24)15-27-23(28(22)16-19)18(4)29-12-7-2/h6-8,10,12,17,19,26H,1,4,9,11,13-16H2,2-3,5H3/b10-8-,12-7-,25-21+
InChIKeyACDIXYXQZHKZSW-MYFRDHJISA-N
MW416.61 g/mol
LogP4.91
Rot. Bonds11

About N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine

N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine (PubChem CID 155735770) has the molecular formula C23H33FN4S and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
PubChem CID155735770
Molecular FormulaC23H33FN4S
Molecular Weight416.61 g/mol
Exact Mass416.24
IUPAC NameN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine
SMILESC=CCNCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(=C)S/C=C\C)N2C1
InChIInChI=1S/C23H33FN4S/c1-6-11-26-14-19-13-22-20(21(25-5)10-8-9-17(3)24)15-27-23(28(22)16-19)18(4)29-12-7-2/h6-8,10,12,17,19,26H,1,4,9,11,13-16H2,2-3,5H3/b10-8-,12-7-,25-21+
InChIKeyACDIXYXQZHKZSW-MYFRDHJISA-N
XLogP4.91
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The IUPAC name of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine (CID 155735770) is N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine.
What is the SMILES notation for N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The canonical SMILES for N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine is C=CCNCC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(=C)S/C=C\C)N2C1.
What is the InChIKey of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
The InChIKey is ACDIXYXQZHKZSW-MYFRDHJISA-N. The full InChI is InChI=1S/C23H33FN4S/c1-6-11-26-14-19-13-22-20(21(25-5)10-8-9-17(3)24)15-27-23(28(22)16-19)18(4)29-12-7-2/h6-8,10,12,17,19,26H,1,4,9,11,13-16H2,2-3,5H3/b10-8-,12-7-,25-21+.
What are the key properties of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine?
N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine has a molecular weight of 416.61 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]prop-2-en-1-amine is sourced from PubChem (CID 155735770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).