1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine

C27H29F2N7O5S2 — CID 122625396

About 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine

1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine (PubChem CID 122625396) has the molecular formula C27H29F2N7O5S2 and a molecular weight of 633.70 g/mol. Its IUPAC name is 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine.

Molecular Properties

• Compound Name: 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine
• PubChem CID: 122625396
• Molecular Formula: C27H29F2N7O5S2
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.16
• IUPAC Name: 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine
• SMILES: COC1=C(N2CCC(N)CC2)N=C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N(c2cc(C)[nH]n2)C1
• InChI: InChI=1S/C27H29F2N7O5S2/c1-16-12-24(33-32-16)35-14-22(41-2)26(34-10-8-18(30)9-11-34)31-27(35)42-23-7-6-19(13-20(23)28)43(39,40)15-17-4-3-5-21(25(17)29)36(37)38/h3-7,12-13,18H,8-11,14-15,30H2,1-2H3,(H,32,33)
• InChIKey: FCMYHELZRVLCPF-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 160.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine?

The IUPAC name of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine (CID 122625396) is 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine.

What is the SMILES notation for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine?

The canonical SMILES for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine is COC1=C(N2CCC(N)CC2)N=C(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)N(c2cc(C)[nH]n2)C1.

What is the InChIKey of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine?

The InChIKey is FCMYHELZRVLCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O5S2/c1-16-12-24(33-32-16)35-14-22(41-2)26(34-10-8-18(30)9-11-34)31-27(35)42-23-7-6-19(13-20(23)28)43(39,40)15-17-4-3-5-21(25(17)29)36(37)38/h3-7,12-13,18H,8-11,14-15,30H2,1-2H3,(H,32,33).

What are the key properties of 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine?

1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine has a molecular weight of 633.70 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-3-(5-methyl-1H-pyrazol-3-yl)-4H-pyrimidin-6-yl]piperidin-4-amine is sourced from PubChem (CID 122625396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).