1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C21H17ClF3N7O2 — CID 166540125

About 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 166540125) has the molecular formula C21H17ClF3N7O2 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• PubChem CID: 166540125
• Molecular Formula: C21H17ClF3N7O2
• Molecular Weight: 491.86 g/mol
• Exact Mass: 491.11
• IUPAC Name: 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1
• InChI: InChI=1S/C21H17ClF3N7O2/c1-2-15(33)31-7-11-5-10(31)8-32(11)21-26-6-13-18(30-21)19(28-9-27-13)29-12-3-4-14(34-20(24)25)16(22)17(12)23/h2-4,6,9-11,20H,1,5,7-8H2,(H,27,28,29)/t10-,11-/m0/s1
• InChIKey: VVPVQEHDTKVCNR-QWRGUYRKSA-N
• XLogP: 3.53
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.86
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The IUPAC name of 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 166540125) is 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ncc2ncnc(Nc3ccc(OC(F)F)c(Cl)c3F)c2n1.

What is the InChIKey of 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

The InChIKey is VVPVQEHDTKVCNR-QWRGUYRKSA-N. The full InChI is InChI=1S/C21H17ClF3N7O2/c1-2-15(33)31-7-11-5-10(31)8-32(11)21-26-6-13-18(30-21)19(28-9-27-13)29-12-3-4-14(34-20(24)25)16(22)17(12)23/h2-4,6,9-11,20H,1,5,7-8H2,(H,27,28,29)/t10-,11-/m0/s1.

What are the key properties of 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?

1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 491.86 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S)-5-[4-[3-chloro-4-(difluoromethoxy)-2-fluoroanilino]pyrimido[5,4-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166540125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).