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

C25H36F2N4OS — CID 155380007

IUPACN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCCCCC)CN12
InChIInChI=1S/C25H36F2N4OS/c1-5-7-8-9-13-24(32)30-19-15-22-20(21(28-4)11-10-12-23(26)27)16-29-25(31(22)17-19)18(3)33-14-6-2/h6,10-11,14,19,23H,3,5,7-9,12-13,15-17H2,1-2,4H3,(H,30,32)/b11-10-,14-6-,28-21+
InChIKeyPKTUQMBUOSBPLV-KLFZUGKCSA-N
MW478.65 g/mol
LogP5.88
Rot. Bonds13

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

N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide (PubChem CID 155380007) has the molecular formula C25H36F2N4OS and a molecular weight of 478.65 g/mol. Its IUPAC name is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide.

Molecular Properties

Compound NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide
PubChem CID155380007
Molecular FormulaC25H36F2N4OS
Molecular Weight478.65 g/mol
Exact Mass478.26
IUPAC NameN-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide
SMILESC=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCCCCC)CN12
InChIInChI=1S/C25H36F2N4OS/c1-5-7-8-9-13-24(32)30-19-15-22-20(21(28-4)11-10-12-23(26)27)16-29-25(31(22)17-19)18(3)33-14-6-2/h6,10-11,14,19,23H,3,5,7-9,12-13,15-17H2,1-2,4H3,(H,30,32)/b11-10-,14-6-,28-21+
InChIKeyPKTUQMBUOSBPLV-KLFZUGKCSA-N
XLogP5.88
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.65
LogP ≤ 55.88
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide?
The IUPAC name of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide (CID 155380007) is N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide.
What is the SMILES notation for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide?
The canonical SMILES for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide is C=C(S/C=C\C)C1=NCC(C(/C=C\CC(F)F)=N/C)=C2CC(NC(=O)CCCCCC)CN12.
What is the InChIKey of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide?
The InChIKey is PKTUQMBUOSBPLV-KLFZUGKCSA-N. The full InChI is InChI=1S/C25H36F2N4OS/c1-5-7-8-9-13-24(32)30-19-15-22-20(21(28-4)11-10-12-23(26)27)16-29-25(31(22)17-19)18(3)33-14-6-2/h6,10-11,14,19,23H,3,5,7-9,12-13,15-17H2,1-2,4H3,(H,30,32)/b11-10-,14-6-,28-21+.
What are the key properties of N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide?
N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide has a molecular weight of 478.65 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[C-[(Z)-4,4-difluorobut-1-enyl]-N-methylcarbonimidoyl]-1-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]heptanamide is sourced from PubChem (CID 155380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).