6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C30H34F2N8O5S2 — CID 134363277

About 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 134363277) has the molecular formula C30H34F2N8O5S2 and a molecular weight of 688.78 g/mol. Its IUPAC name is 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 134363277
• Molecular Formula: C30H34F2N8O5S2
• Molecular Weight: 688.78 g/mol
• Exact Mass: 688.21
• IUPAC Name: 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CC[C@@H](N(C)C)C1
• InChI: InChI=1S/C30H34F2N8O5S2/c1-17-14-24(37-36-17)33-27-26(45-6)28(39-13-12-18(16-39)38(4)5)35-29(34-27)46-23-11-10-19(15-21(23)31)47(43,44)30(2,3)20-8-7-9-22(25(20)32)40(41)42/h7-11,14-15,18H,12-13,16H2,1-6H3,(H2,33,34,35,36,37)/t18-/m1/s1
• InChIKey: BCOHUMCBJSXGHA-GOSISDBHSA-N
• XLogP: 5.45
• TPSA: 159.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 134363277) is 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CC[C@@H](N(C)C)C1.

What is the InChIKey of 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is BCOHUMCBJSXGHA-GOSISDBHSA-N. The full InChI is InChI=1S/C30H34F2N8O5S2/c1-17-14-24(37-36-17)33-27-26(45-6)28(39-13-12-18(16-39)38(4)5)35-29(34-27)46-23-11-10-19(15-21(23)31)47(43,44)30(2,3)20-8-7-9-22(25(20)32)40(41)42/h7-11,14-15,18H,12-13,16H2,1-6H3,(H2,33,34,35,36,37)/t18-/m1/s1.

What are the key properties of 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 688.78 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-[2-fluoro-4-[2-(2-fluoro-3-nitrophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 134363277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).