N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C29H25ClFN3O4S — CID 59380438

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 59380438) has the molecular formula C29H25ClFN3O4S and a molecular weight of 566.05 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 59380438
• Molecular Formula: C29H25ClFN3O4S
• Molecular Weight: 566.05 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CC1(C)OC[C@H](COc2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)O1
• InChI: InChI=1S/C29H25ClFN3O4S/c1-29(2)37-15-21(38-29)14-35-20-7-8-22-25(12-20)39-28-26(22)27(32-16-33-28)34-19-6-9-24(23(30)11-19)36-13-17-4-3-5-18(31)10-17/h3-12,16,21H,13-15H2,1-2H3,(H,32,33,34)/t21-/m0/s1
• InChIKey: XQBPDBRXLTVNIL-NRFANRHFSA-N
• XLogP: 7.49
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.05
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 59380438) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CC1(C)OC[C@H](COc2ccc3c(c2)sc2ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)O1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is XQBPDBRXLTVNIL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H25ClFN3O4S/c1-29(2)37-15-21(38-29)14-35-20-7-8-22-25(12-20)39-28-26(22)27(32-16-33-28)34-19-6-9-24(23(30)11-19)36-13-17-4-3-5-18(31)10-17/h3-12,16,21H,13-15H2,1-2H3,(H,32,33,34)/t21-/m0/s1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 566.05 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59380438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).