N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

C51H56ClF5N16O2 — CID 91000311

About N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine

N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (PubChem CID 91000311) has the molecular formula C51H56ClF5N16O2 and a molecular weight of 1055.56 g/mol. Its IUPAC name is N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• PubChem CID: 91000311
• Molecular Formula: C51H56ClF5N16O2
• Molecular Weight: 1055.56 g/mol
• Exact Mass: 1054.44
• IUPAC Name: N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine
• SMILES: Fc1cnc(N/N=C\c2ccc(Nc3cc(Cl)cc(N4CCCCC4)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2ccc(Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
• InChI: InChI=1S/C26H28F4N8O.C25H28ClFN8O/c27-23-17-32-25(35-24(23)38-8-10-39-11-9-38)36-33-16-19-4-5-20(15-31-19)34-21-12-18(26(28,29)30)13-22(14-21)37-6-2-1-3-7-37;26-18-12-21(14-22(13-18)34-6-2-1-3-7-34)31-20-5-4-19(28-15-20)16-30-33-25-29-17-23(27)24(32-25)35-8-10-36-11-9-35/h4-5,12-17,34H,1-3,6-11H2,(H,32,35,36);4-5,12-17,31H,1-3,6-11H2,(H,29,32,33)/b33-16-;30-16-
• InChIKey: YPKUKIAWZZDBTP-YIHBXGAFSA-N
• XLogP: 9.73
• TPSA: 181.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.56
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The IUPAC name of N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine (CID 91000311) is N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine.

What is the SMILES notation for N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The canonical SMILES for N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is Fc1cnc(N/N=C\c2ccc(Nc3cc(Cl)cc(N4CCCCC4)c3)cn2)nc1N1CCOCC1.Fc1cnc(N/N=C\c2ccc(Nc3cc(N4CCCCC4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.

What is the InChIKey of N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

The InChIKey is YPKUKIAWZZDBTP-YIHBXGAFSA-N. The full InChI is InChI=1S/C26H28F4N8O.C25H28ClFN8O/c27-23-17-32-25(35-24(23)38-8-10-39-11-9-38)36-33-16-19-4-5-20(15-31-19)34-21-12-18(26(28,29)30)13-22(14-21)37-6-2-1-3-7-37;26-18-12-21(14-22(13-18)34-6-2-1-3-7-34)31-20-5-4-19(28-15-20)16-30-33-25-29-17-23(27)24(32-25)35-8-10-36-11-9-35/h4-5,12-17,34H,1-3,6-11H2,(H,32,35,36);4-5,12-17,31H,1-3,6-11H2,(H,29,32,33)/b33-16-;30-16-.

What are the key properties of N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine?

N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine has a molecular weight of 1055.56 g/mol, XLogP of 9.73, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[5-(3-chloro-5-piperidin-1-ylanilino)-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine;5-fluoro-4-morpholin-4-yl-N-[(Z)-[5-[3-piperidin-1-yl-5-(trifluoromethyl)anilino]-2-pyridinyl]methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 91000311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).