(4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

C45H48ClF3N10O4S — CID 155250626

About (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid

(4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 155250626) has the molecular formula C45H48ClF3N10O4S and a molecular weight of 917.46 g/mol. Its IUPAC name is (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• PubChem CID: 155250626
• Molecular Formula: C45H48ClF3N10O4S
• Molecular Weight: 917.46 g/mol
• Exact Mass: 916.32
• IUPAC Name: (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid
• SMILES: CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C)C[C@@H]2COCCN2CC2=C(C(=O)O)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)c1
• InChI: InChI=1S/C45H48ClF3N10O4S/c1-27-32-23-53-42(41-50-11-7-12-51-41)54-35(32)10-15-59(27)29-21-34(48)39(49)37(22-29)63-17-6-4-3-5-14-57(2)24-30-26-62-18-16-58(30)25-36-38(45(60)61)40(31-9-8-28(47)20-33(31)46)56-43(55-36)44-52-13-19-64-44/h7-9,11-13,19-23,27,30,40H,3-6,10,14-18,24-26H2,1-2H3,(H,55,56)(H,60,61)/t27?,30-,40+/m1/s1
• InChIKey: XTKVHHVYEDIVEL-IJSARFAZSA-N
• XLogP: 7.29
• TPSA: 154.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.46
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The IUPAC name of (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid (CID 155250626) is (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid.

What is the SMILES notation for (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The canonical SMILES for (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is CC1c2cnc(-c3ncccn3)nc2CCN1c1cc(F)c(F)c(OCCCCCCN(C)C[C@@H]2COCCN2CC2=C(C(=O)O)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2)c1.

What is the InChIKey of (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

The InChIKey is XTKVHHVYEDIVEL-IJSARFAZSA-N. The full InChI is InChI=1S/C45H48ClF3N10O4S/c1-27-32-23-53-42(41-50-11-7-12-51-41)54-35(32)10-15-59(27)29-21-34(48)39(49)37(22-29)63-17-6-4-3-5-14-57(2)24-30-26-62-18-16-58(30)25-36-38(45(60)61)40(31-9-8-28(47)20-33(31)46)56-43(55-36)44-52-13-19-64-44/h7-9,11-13,19-23,27,30,40H,3-6,10,14-18,24-26H2,1-2H3,(H,55,56)(H,60,61)/t27?,30-,40+/m1/s1.

What are the key properties of (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid?

(4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 917.46 g/mol, XLogP of 7.29, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(2-chloro-4-fluorophenyl)-6-[[(3R)-3-[[6-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]hexyl-methylamino]methyl]morpholin-4-yl]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 155250626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).