2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide

C22H21ClFN5O — CID 166872528

About 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide

2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide (PubChem CID 166872528) has the molecular formula C22H21ClFN5O and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide
• PubChem CID: 166872528
• Molecular Formula: C22H21ClFN5O
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.14
• IUPAC Name: 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide
• SMILES: NC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CCCCC3)ncc1Cl
• InChI: InChI=1S/C22H21ClFN5O/c23-18-12-26-22(27-16-8-6-13-4-2-1-3-5-14(13)10-16)29-21(18)28-19-9-7-15(24)11-17(19)20(25)30/h6-12H,1-5H2,(H2,25,30)(H2,26,27,28,29)
• InChIKey: MXWBCKGPQJFSEO-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide?

The IUPAC name of 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide (CID 166872528) is 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide.

What is the SMILES notation for 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide?

The canonical SMILES for 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide is NC(=O)c1cc(F)ccc1Nc1nc(Nc2ccc3c(c2)CCCCC3)ncc1Cl.

What is the InChIKey of 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide?

The InChIKey is MXWBCKGPQJFSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O/c23-18-12-26-22(27-16-8-6-13-4-2-1-3-5-14(13)10-16)29-21(18)28-19-9-7-15(24)11-17(19)20(25)30/h6-12H,1-5H2,(H2,25,30)(H2,26,27,28,29).

What are the key properties of 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide?

2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide has a molecular weight of 425.90 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide is sourced from PubChem (CID 166872528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).