N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide

C28H30ClFN4O5S2 — CID 135239912

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide (PubChem CID 135239912) has the molecular formula C28H30ClFN4O5S2 and a molecular weight of 621.16 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide
• PubChem CID: 135239912
• Molecular Formula: C28H30ClFN4O5S2
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.13
• IUPAC Name: N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide
• SMILES: CC1(C)OC[C@H](COc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2NC(=O)C[C@@H]2CCSS2)O1
• InChI: InChI=1S/C28H30ClFN4O5S2/c1-28(2)38-15-20(39-28)14-37-27-25(34-24(35)12-21-8-9-40-41-21)26(31-16-32-27)33-19-6-7-23(22(29)11-19)36-13-17-4-3-5-18(30)10-17/h3-7,10-11,16,20-21H,8-9,12-15H2,1-2H3,(H,34,35)(H,31,32,33)/t20-,21-/m0/s1
• InChIKey: UFQVUWCWQIUPJR-SFTDATJTSA-N
• XLogP: 6.60
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide?

The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide (CID 135239912) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide.

What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide?

The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide is CC1(C)OC[C@H](COc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2NC(=O)C[C@@H]2CCSS2)O1.

What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide?

The InChIKey is UFQVUWCWQIUPJR-SFTDATJTSA-N. The full InChI is InChI=1S/C28H30ClFN4O5S2/c1-28(2)38-15-20(39-28)14-37-27-25(34-24(35)12-21-8-9-40-41-21)26(31-16-32-27)33-19-6-7-23(22(29)11-19)36-13-17-4-3-5-18(30)10-17/h3-7,10-11,16,20-21H,8-9,12-15H2,1-2H3,(H,34,35)(H,31,32,33)/t20-,21-/m0/s1.

What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide?

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide has a molecular weight of 621.16 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-5-yl]-2-[(3R)-dithiolan-3-yl]acetamide is sourced from PubChem (CID 135239912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).