[(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol

C25H29ClFN3S — CID 155375041

About [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol

[(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol (PubChem CID 155375041) has the molecular formula C25H29ClFN3S and a molecular weight of 458.05 g/mol. Its IUPAC name is [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol.

Molecular Properties

• Compound Name: [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol
• PubChem CID: 155375041
• Molecular Formula: C25H29ClFN3S
• Molecular Weight: 458.05 g/mol
• Exact Mass: 457.18
• IUPAC Name: [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol
• SMILES: C=C(CC)NC1CC2=C(C(=C)C)[C@H](c3ccc(Cl)c(F)c3)N=C(C(S)C3(C)C=C3)N2C1
• InChI: InChI=1S/C25H29ClFN3S/c1-6-15(4)28-17-12-20-21(14(2)3)22(16-7-8-18(26)19(27)11-16)29-24(30(20)13-17)23(31)25(5)9-10-25/h7-11,17,22-23,28,31H,2,4,6,12-13H2,1,3,5H3/t17?,22-,23?/m0/s1
• InChIKey: WAEVEEDAMJOMFV-ZVSMTPAHSA-N
• XLogP: 6.22
• TPSA: 27.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.05
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol?

The IUPAC name of [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol (CID 155375041) is [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol.

What is the SMILES notation for [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol?

The canonical SMILES for [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol is C=C(CC)NC1CC2=C(C(=C)C)[C@H](c3ccc(Cl)c(F)c3)N=C(C(S)C3(C)C=C3)N2C1.

What is the InChIKey of [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol?

The InChIKey is WAEVEEDAMJOMFV-ZVSMTPAHSA-N. The full InChI is InChI=1S/C25H29ClFN3S/c1-6-15(4)28-17-12-20-21(14(2)3)22(16-7-8-18(26)19(27)11-16)29-24(30(20)13-17)23(31)25(5)9-10-25/h7-11,17,22-23,28,31H,2,4,6,12-13H2,1,3,5H3/t17?,22-,23?/m0/s1.

What are the key properties of [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol?

[(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol has a molecular weight of 458.05 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-(but-1-en-2-ylamino)-3-(4-chloro-3-fluorophenyl)-4-prop-1-en-2-yl-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-1-yl]-(1-methylcycloprop-2-en-1-yl)methanethiol is sourced from PubChem (CID 155375041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).