2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C28H25ClFN9O2 — CID 167533877

About 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 167533877) has the molecular formula C28H25ClFN9O2 and a molecular weight of 574.02 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• PubChem CID: 167533877
• Molecular Formula: C28H25ClFN9O2
• Molecular Weight: 574.02 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(C4=CCN(C(=O)C(C)Cl)[C@@H](C)C4)nc23)c1F
• InChI: InChI=1S/C28H25ClFN9O2/c1-15-10-18(6-8-38(15)28(40)17(3)29)26-31-12-21-25(37-26)27(34-13-32-21)36-20-4-5-22(16(2)24(20)30)41-19-7-9-39-23(11-19)33-14-35-39/h4-7,9,11-15,17H,8,10H2,1-3H3,(H,32,34,36)/t15-,17?/m0/s1
• InChIKey: ONOFOUOOXDRJQL-MYJWUSKBSA-N
• XLogP: 5.08
• TPSA: 123.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.02
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The IUPAC name of 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 167533877) is 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

What is the SMILES notation for 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The canonical SMILES for 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(C4=CCN(C(=O)C(C)Cl)[C@@H](C)C4)nc23)c1F.

What is the InChIKey of 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

The InChIKey is ONOFOUOOXDRJQL-MYJWUSKBSA-N. The full InChI is InChI=1S/C28H25ClFN9O2/c1-15-10-18(6-8-38(15)28(40)17(3)29)26-31-12-21-25(37-26)27(34-13-32-21)36-20-4-5-22(16(2)24(20)30)41-19-7-9-39-23(11-19)33-14-35-39/h4-7,9,11-15,17H,8,10H2,1-3H3,(H,32,34,36)/t15-,17?/m0/s1.

What are the key properties of 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?

2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 574.02 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[(2S)-4-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-2-methyl-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 167533877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).