2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine

C21H27F3N6 — CID 121267202

About 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine

2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 121267202) has the molecular formula C21H27F3N6 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine
• PubChem CID: 121267202
• Molecular Formula: C21H27F3N6
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.22
• IUPAC Name: 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine
• SMILES: CCCNC1CCN(c2nc(-c3c(N)ccc(N)c3C(F)(F)F)nc3c2CCC3)C1
• InChI: InChI=1S/C21H27F3N6/c1-2-9-27-12-8-10-30(11-12)20-13-4-3-5-16(13)28-19(29-20)17-14(25)6-7-15(26)18(17)21(22,23)24/h6-7,12,27H,2-5,8-11,25-26H2,1H3
• InChIKey: CXNVYFNBRKUOMC-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 93.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine?

The IUPAC name of 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine (CID 121267202) is 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine.

What is the SMILES notation for 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine?

The canonical SMILES for 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine is CCCNC1CCN(c2nc(-c3c(N)ccc(N)c3C(F)(F)F)nc3c2CCC3)C1.

What is the InChIKey of 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine?

The InChIKey is CXNVYFNBRKUOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6/c1-2-9-27-12-8-10-30(11-12)20-13-4-3-5-16(13)28-19(29-20)17-14(25)6-7-15(26)18(17)21(22,23)24/h6-7,12,27H,2-5,8-11,25-26H2,1H3.

What are the key properties of 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine?

2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 420.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(propylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 121267202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).