(3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C29H32ClFN4S — CID 155379600

About (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

(3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 155379600) has the molecular formula C29H32ClFN4S and a molecular weight of 523.12 g/mol. Its IUPAC name is (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 155379600
• Molecular Formula: C29H32ClFN4S
• Molecular Weight: 523.12 g/mol
• Exact Mass: 522.20
• IUPAC Name: (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: C=CN(C)[C@H]1CC2=C(C3=NC(C(C)F)C=C3)[C@H](c3ccc(C)cc3Cl)N=C(C3SC=CC=C3C)N2C1
• InChI: InChI=1S/C29H32ClFN4S/c1-6-34(5)20-15-25-26(24-12-11-23(32-24)19(4)31)27(21-10-9-17(2)14-22(21)30)33-29(35(25)16-20)28-18(3)8-7-13-36-28/h6-14,19-20,23,27-28H,1,15-16H2,2-5H3/t19?,20-,23?,27-,28?/m0/s1
• InChIKey: IEJWPWXNDLEGLA-NYLXKOKHSA-N
• XLogP: 6.82
• TPSA: 31.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 155379600) is (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is C=CN(C)[C@H]1CC2=C(C3=NC(C(C)F)C=C3)[C@H](c3ccc(C)cc3Cl)N=C(C3SC=CC=C3C)N2C1.

What is the InChIKey of (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is IEJWPWXNDLEGLA-NYLXKOKHSA-N. The full InChI is InChI=1S/C29H32ClFN4S/c1-6-34(5)20-15-25-26(24-12-11-23(32-24)19(4)31)27(21-10-9-17(2)14-22(21)30)33-29(35(25)16-20)28-18(3)8-7-13-36-28/h6-14,19-20,23,27-28H,1,15-16H2,2-5H3/t19?,20-,23?,27-,28?/m0/s1.

What are the key properties of (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

(3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 523.12 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-3-(2-chloro-4-methylphenyl)-N-ethenyl-4-[2-(1-fluoroethyl)-2H-pyrrol-5-yl]-N-methyl-1-(3-methyl-2H-thiopyran-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 155379600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).