(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide

C30H42F2N4OS — CID 155379984

IUPAC(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C(/C=C\C)=C/C=C(C)C)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C30H42F2N4OS/c1-7-11-22(15-14-20(4)5)30(37)35-23-17-26-24(25(33)12-10-13-27(31)32)18-34-29(36(26)19-23)28(21(6)9-3)38-16-8-2/h7-8,10-12,14-16,21,23,27-28,33H,9,13,17-19H2,1-6H3,(H,35,37)/b11-7-,12-10-,16-8-,22-15+,33-25+
InChIKeyFBYBDSIOQMUVHE-BYJPUAQDSA-N
MW544.76 g/mol
LogP7.22
Rot. Bonds13

About (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide

(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide (PubChem CID 155379984) has the molecular formula C30H42F2N4OS and a molecular weight of 544.76 g/mol. Its IUPAC name is (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide
PubChem CID155379984
Molecular FormulaC30H42F2N4OS
Molecular Weight544.76 g/mol
Exact Mass544.30
IUPAC Name(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide
SMILES[H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C(/C=C\C)=C/C=C(C)C)CN2C(C(S/C=C\C)C(C)CC)=NC1
InChIInChI=1S/C30H42F2N4OS/c1-7-11-22(15-14-20(4)5)30(37)35-23-17-26-24(25(33)12-10-13-27(31)32)18-34-29(36(26)19-23)28(21(6)9-3)38-16-8-2/h7-8,10-12,14-16,21,23,27-28,33H,9,13,17-19H2,1-6H3,(H,35,37)/b11-7-,12-10-,16-8-,22-15+,33-25+
InChIKeyFBYBDSIOQMUVHE-BYJPUAQDSA-N
XLogP7.22
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.76
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide?
The IUPAC name of (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide (CID 155379984) is (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide.
What is the SMILES notation for (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide?
The canonical SMILES for (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide is [H]/N=C(\C=C/CC(F)F)C1=C2CC(NC(=O)C(/C=C\C)=C/C=C(C)C)CN2C(C(S/C=C\C)C(C)CC)=NC1.
What is the InChIKey of (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide?
The InChIKey is FBYBDSIOQMUVHE-BYJPUAQDSA-N. The full InChI is InChI=1S/C30H42F2N4OS/c1-7-11-22(15-14-20(4)5)30(37)35-23-17-26-24(25(33)12-10-13-27(31)32)18-34-29(36(26)19-23)28(21(6)9-3)38-16-8-2/h7-8,10-12,14-16,21,23,27-28,33H,9,13,17-19H2,1-6H3,(H,35,37)/b11-7-,12-10-,16-8-,22-15+,33-25+.
What are the key properties of (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide?
(2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide has a molecular weight of 544.76 g/mol, XLogP of 7.22, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[4-[(Z)-5,5-difluoropent-2-enimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]-5-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dienamide is sourced from PubChem (CID 155379984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).