3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C22H22ClFIN5S — CID 155379800

About 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155379800) has the molecular formula C22H22ClFIN5S and a molecular weight of 569.88 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 155379800
• Molecular Formula: C22H22ClFIN5S
• Molecular Weight: 569.88 g/mol
• Exact Mass: 569.03
• IUPAC Name: 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: C=N/C=C\SCC1=NC(c2ccc(F)cc2Cl)C(C2=NC(C)C=C2)=C2CC(NI)CN12
• InChI: InChI=1S/C22H22ClFIN5S/c1-13-3-6-18(27-13)21-19-10-15(29-25)11-30(19)20(12-31-8-7-26-2)28-22(21)16-5-4-14(24)9-17(16)23/h3-9,13,15,22,29H,2,10-12H2,1H3/b8-7-
• InChIKey: AVTYBVCRAXYEIT-FPLPWBNLSA-N
• XLogP: 5.50
• TPSA: 52.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.88
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155379800) is 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is C=N/C=C\SCC1=NC(c2ccc(F)cc2Cl)C(C2=NC(C)C=C2)=C2CC(NI)CN12.

What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is AVTYBVCRAXYEIT-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H22ClFIN5S/c1-13-3-6-18(27-13)21-19-10-15(29-25)11-30(19)20(12-31-8-7-26-2)28-22(21)16-5-4-14(24)9-17(16)23/h3-9,13,15,22,29H,2,10-12H2,1H3/b8-7-.

What are the key properties of 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 569.88 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-fluorophenyl)-N-iodo-1-[[(Z)-2-(methylideneamino)ethenyl]sulfanylmethyl]-4-(2-methyl-2H-pyrrol-5-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155379800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).