N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C31H30ClFN4O2S — CID 59380476

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 59380476) has the molecular formula C31H30ClFN4O2S and a molecular weight of 577.13 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 59380476
• Molecular Formula: C31H30ClFN4O2S
• Molecular Weight: 577.13 g/mol
• Exact Mass: 576.18
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: COC[C@H]1CCCN1CCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12
• InChI: InChI=1S/C31H30ClFN4O2S/c1-38-18-24-6-3-12-37(24)13-11-20-7-9-25-28(15-20)40-31-29(25)30(34-19-35-31)36-23-8-10-27(26(32)16-23)39-17-21-4-2-5-22(33)14-21/h2,4-5,7-10,14-16,19,24H,3,6,11-13,17-18H2,1H3,(H,34,35,36)/t24-/m1/s1
• InChIKey: FZVTZAZDYGZDEE-XMMPIXPASA-N
• XLogP: 7.61
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.13
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 59380476) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COC[C@H]1CCCN1CCc1ccc2c(c1)sc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c12.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is FZVTZAZDYGZDEE-XMMPIXPASA-N. The full InChI is InChI=1S/C31H30ClFN4O2S/c1-38-18-24-6-3-12-37(24)13-11-20-7-9-25-28(15-20)40-31-29(25)30(34-19-35-31)36-23-8-10-27(26(32)16-23)39-17-21-4-2-5-22(33)14-21/h2,4-5,7-10,14-16,19,24H,3,6,11-13,17-18H2,1H3,(H,34,35,36)/t24-/m1/s1.

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 577.13 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59380476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).