7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

C24H23ClF2N6OS — CID 172592849

About 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine

7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (PubChem CID 172592849) has the molecular formula C24H23ClF2N6OS and a molecular weight of 517.01 g/mol. Its IUPAC name is 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• PubChem CID: 172592849
• Molecular Formula: C24H23ClF2N6OS
• Molecular Weight: 517.01 g/mol
• Exact Mass: 516.13
• IUPAC Name: 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine
• SMILES: CN(C)c1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3cc(F)c(Cl)cc3F)c2s1
• InChI: InChI=1S/C24H23ClF2N6OS/c1-32(2)24-31-23-21(35-24)20(15-8-18(27)16(25)9-17(15)26)29-22(30-23)12-5-6-34-19(7-12)13-10-28-33(11-13)14-3-4-14/h8-12,14,19H,3-7H2,1-2H3/t12-,19+/m0/s1
• InChIKey: AYWFAZRDMNMOJJ-HXPMCKFVSA-N
• XLogP: 5.92
• TPSA: 68.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.01
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The IUPAC name of 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine (CID 172592849) is 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine.

What is the SMILES notation for 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The canonical SMILES for 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is CN(C)c1nc2nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc(-c3cc(F)c(Cl)cc3F)c2s1.

What is the InChIKey of 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

The InChIKey is AYWFAZRDMNMOJJ-HXPMCKFVSA-N. The full InChI is InChI=1S/C24H23ClF2N6OS/c1-32(2)24-31-23-21(35-24)20(15-8-18(27)16(25)9-17(15)26)29-22(30-23)12-5-6-34-19(7-12)13-10-28-33(11-13)14-3-4-14/h8-12,14,19H,3-7H2,1-2H3/t12-,19+/m0/s1.

What are the key properties of 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine?

7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine has a molecular weight of 517.01 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chloro-2,5-difluorophenyl)-5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-N,N-dimethyl-[1,3]thiazolo[4,5-d]pyrimidin-2-amine is sourced from PubChem (CID 172592849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).