N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide

C25H21ClN6O3 — CID 74816875

About N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide

N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide (PubChem CID 74816875) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide
• PubChem CID: 74816875
• Molecular Formula: C25H21ClN6O3
• Molecular Weight: 488.94 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide
• SMILES: O=C(Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1)C1CO1
• InChI: InChI=1S/C25H21ClN6O3/c26-20-11-18(7-8-21(20)34-13-19-4-1-2-9-27-19)31-24-12-23(28-15-29-24)30-16-5-3-6-17(10-16)32-25(33)22-14-35-22/h1-12,15,22H,13-14H2,(H,32,33)(H2,28,29,30,31)
• InChIKey: KORNFADWYHAJGR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 113.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide?

The IUPAC name of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide (CID 74816875) is N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide.

What is the SMILES notation for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide?

The canonical SMILES for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide is O=C(Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1)C1CO1.

What is the InChIKey of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide?

The InChIKey is KORNFADWYHAJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c26-20-11-18(7-8-21(20)34-13-19-4-1-2-9-27-19)31-24-12-23(28-15-29-24)30-16-5-3-6-17(10-16)32-25(33)22-14-35-22/h1-12,15,22H,13-14H2,(H,32,33)(H2,28,29,30,31).

What are the key properties of N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide?

N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide has a molecular weight of 488.94 g/mol, XLogP of 4.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]oxirane-2-carboxamide is sourced from PubChem (CID 74816875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).