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

C27H41FN4OS — CID 155375051

IUPACN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide
SMILESC=CCN(C=O)CC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1
InChIInChI=1S/C27H41FN4OS/c1-7-13-31(19-33)17-22-15-25-23(24(29-6)12-10-11-21(5)28)16-30-27(32(25)18-22)26(20(4)9-3)34-14-8-2/h7-8,10,12,14,19-22,26H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,29-24+
InChIKeyNQNXHZNQMYMERP-YPBJQKMJSA-N
MW488.72 g/mol
LogP5.68
Rot. Bonds14

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

N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide (PubChem CID 155375051) has the molecular formula C27H41FN4OS and a molecular weight of 488.72 g/mol. Its IUPAC name is N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide.

Molecular Properties

Compound NameN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide
PubChem CID155375051
Molecular FormulaC27H41FN4OS
Molecular Weight488.72 g/mol
Exact Mass488.30
IUPAC NameN-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide
SMILESC=CCN(C=O)CC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1
InChIInChI=1S/C27H41FN4OS/c1-7-13-31(19-33)17-22-15-25-23(24(29-6)12-10-11-21(5)28)16-30-27(32(25)18-22)26(20(4)9-3)34-14-8-2/h7-8,10,12,14,19-22,26H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,29-24+
InChIKeyNQNXHZNQMYMERP-YPBJQKMJSA-N
XLogP5.68
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide 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 N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide?
The IUPAC name of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide (CID 155375051) is N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide.
What is the SMILES notation for N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide?
The canonical SMILES for N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide is C=CCN(C=O)CC1CC2=C(C(/C=C\CC(C)F)=N/C)CN=C(C(S/C=C\C)C(C)CC)N2C1.
What is the InChIKey of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide?
The InChIKey is NQNXHZNQMYMERP-YPBJQKMJSA-N. The full InChI is InChI=1S/C27H41FN4OS/c1-7-13-31(19-33)17-22-15-25-23(24(29-6)12-10-11-21(5)28)16-30-27(32(25)18-22)26(20(4)9-3)34-14-8-2/h7-8,10,12,14,19-22,26H,1,9,11,13,15-18H2,2-6H3/b12-10-,14-8-,29-24+.
What are the key properties of N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide?
N-[[4-[C-[(Z)-4-fluoropent-1-enyl]-N-methylcarbonimidoyl]-1-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide has a molecular weight of 488.72 g/mol, XLogP of 5.68, 14 rotatable bonds, 0 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-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylbutyl]-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-yl]methyl]-N-prop-2-enylformamide is sourced from PubChem (CID 155375051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).