4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C21H22F3N5O2 — CID 175172962

About 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 175172962) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• PubChem CID: 175172962
• Molecular Formula: C21H22F3N5O2
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.17
• IUPAC Name: 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
• SMILES: FC(F)(F)c1c[nH]c2nc(Nc3cccc4c3OCCO4)nc(NCC3CCCC3)c12
• InChI: InChI=1S/C21H22F3N5O2/c22-21(23,24)13-11-26-19-16(13)18(25-10-12-4-1-2-5-12)28-20(29-19)27-14-6-3-7-15-17(14)31-9-8-30-15/h3,6-7,11-12H,1-2,4-5,8-10H2,(H3,25,26,27,28,29)
• InChIKey: UEXCOOLMTOBMLW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 84.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 175172962) is 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is FC(F)(F)c1c[nH]c2nc(Nc3cccc4c3OCCO4)nc(NCC3CCCC3)c12.

What is the InChIKey of 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

The InChIKey is UEXCOOLMTOBMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c22-21(23,24)13-11-26-19-16(13)18(25-10-12-4-1-2-5-12)28-20(29-19)27-14-6-3-7-15-17(14)31-9-8-30-15/h3,6-7,11-12H,1-2,4-5,8-10H2,(H3,25,26,27,28,29).

What are the key properties of 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?

4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 433.43 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(cyclopentylmethyl)-2-N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 175172962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).