1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one

C22H20Cl2FN5O2 — CID 166538680

About 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166538680) has the molecular formula C22H20Cl2FN5O2 and a molecular weight of 476.34 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166538680
• Molecular Formula: C22H20Cl2FN5O2
• Molecular Weight: 476.34 g/mol
• Exact Mass: 475.10
• IUPAC Name: 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@H](c2nc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C22H20Cl2FN5O2/c1-3-17(31)30-8-4-5-12(10-30)20-16(32-2)9-15-21(29-20)22(27-11-26-15)28-14-7-6-13(23)18(24)19(14)25/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H,26,27,28)/t12-/m0/s1
• InChIKey: GMHYGQUFFSOOMH-LBPRGKRZSA-N
• XLogP: 5.11
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.34
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 166538680) is 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H](c2nc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1.

What is the InChIKey of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GMHYGQUFFSOOMH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H20Cl2FN5O2/c1-3-17(31)30-8-4-5-12(10-30)20-16(32-2)9-15-21(29-20)22(27-11-26-15)28-14-7-6-13(23)18(24)19(14)25/h3,6-7,9,11-12H,1,4-5,8,10H2,2H3,(H,26,27,28)/t12-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 476.34 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxypyrido[3,2-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166538680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).