2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine

C27H22F6N7O3S- — CID 174239754

About 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine

2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine (PubChem CID 174239754) has the molecular formula C27H22F6N7O3S- and a molecular weight of 638.57 g/mol. Its IUPAC name is 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine
• PubChem CID: 174239754
• Molecular Formula: C27H22F6N7O3S-
• Molecular Weight: 638.57 g/mol
• Exact Mass: 638.14
• IUPAC Name: 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine
• SMILES: O=S([O-])N[C@@H](c1ccc(C(F)(F)F)nc1)c1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F
• InChI: InChI=1S/C27H23F6N7O3S/c28-17-11-19(22(29)23(30)21(17)24(40-44(41)42)14-5-6-20(37-12-14)27(31,32)33)43-25-16(4-2-9-35-25)18-7-10-36-26(39-18)38-15-3-1-8-34-13-15/h2,4-7,9-12,15,24,34,40H,1,3,8,13H2,(H,41,42)(H,36,38,39)/p-1/t15-,24-/m0/s1
• InChIKey: HWOUAADSYATMTD-OWJWWREXSA-M
• XLogP: 4.80
• TPSA: 137.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine?

The IUPAC name of 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine (CID 174239754) is 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine.

What is the SMILES notation for 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine?

The canonical SMILES for 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine is O=S([O-])N[C@@H](c1ccc(C(F)(F)F)nc1)c1c(F)cc(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)c(F)c1F.

What is the InChIKey of 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine?

The InChIKey is HWOUAADSYATMTD-OWJWWREXSA-M. The full InChI is InChI=1S/C27H23F6N7O3S/c28-17-11-19(22(29)23(30)21(17)24(40-44(41)42)14-5-6-20(37-12-14)27(31,32)33)43-25-16(4-2-9-35-25)18-7-10-36-26(39-18)38-15-3-1-8-34-13-15/h2,4-7,9-12,15,24,34,40H,1,3,8,13H2,(H,41,42)(H,36,38,39)/p-1/t15-,24-/m0/s1.

What are the key properties of 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine?

2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine has a molecular weight of 638.57 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-piperidin-3-yl]amino]-4-[2-[2,3,5-trifluoro-4-[(S)-(sulfinatoamino)-[6-(trifluoromethyl)-3-pyridinyl]methyl]phenoxy]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 174239754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).