1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

C23H26ClFN4OS2 — CID 144966014

About 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine

1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (PubChem CID 144966014) has the molecular formula C23H26ClFN4OS2 and a molecular weight of 493.07 g/mol. Its IUPAC name is 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

Molecular Properties

• Compound Name: 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• PubChem CID: 144966014
• Molecular Formula: C23H26ClFN4OS2
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.12
• IUPAC Name: 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine
• SMILES: COC1(C2=C3CC(NSC4CC4)CN3C(c3nccs3)=NC2)CC1.Fc1cccc(Cl)c1
• InChI: InChI=1S/C17H22N4OS2.C6H4ClF/c1-22-17(4-5-17)13-9-19-15(16-18-6-7-23-16)21-10-11(8-14(13)21)20-24-12-2-3-12;7-5-2-1-3-6(8)4-5/h6-7,11-12,20H,2-5,8-10H2,1H3;1-4H
• InChIKey: VVQGDVSDVBQPGC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The IUPAC name of 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine (CID 144966014) is 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine.

What is the SMILES notation for 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The canonical SMILES for 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is COC1(C2=C3CC(NSC4CC4)CN3C(c3nccs3)=NC2)CC1.Fc1cccc(Cl)c1.

What is the InChIKey of 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

The InChIKey is VVQGDVSDVBQPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2.C6H4ClF/c1-22-17(4-5-17)13-9-19-15(16-18-6-7-23-16)21-10-11(8-14(13)21)20-24-12-2-3-12;7-5-2-1-3-6(8)4-5/h6-7,11-12,20H,2-5,8-10H2,1H3;1-4H.

What are the key properties of 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine?

1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine has a molecular weight of 493.07 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-fluorobenzene;N-cyclopropylsulfanyl-4-(1-methoxycyclopropyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidin-6-amine is sourced from PubChem (CID 144966014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).