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

C19H23F3N6 — CID 140708689

IUPAC3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNC1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCC3)C1
InChIInChI=1S/C19H23F3N6/c1-24-13-5-6-28(10-13)17-15-3-2-4-16(15)26-18(27-17)25-14-8-11(19(20,21)22)7-12(23)9-14/h7-9,13,24H,2-6,10,23H2,1H3,(H,25,26,27)
InChIKeyGKKPXXAYBXJVGA-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.11
Rot. Bonds4

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

3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 140708689) has the molecular formula C19H23F3N6 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID140708689
Molecular FormulaC19H23F3N6
Molecular Weight392.43 g/mol
Exact Mass392.19
IUPAC Name3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine
SMILESCNC1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCC3)C1
InChIInChI=1S/C19H23F3N6/c1-24-13-5-6-28(10-13)17-15-3-2-4-16(15)26-18(27-17)25-14-8-11(19(20,21)22)7-12(23)9-14/h7-9,13,24H,2-6,10,23H2,1H3,(H,25,26,27)
InChIKeyGKKPXXAYBXJVGA-UHFFFAOYSA-N
XLogP3.11
TPSA79.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine (CID 140708689) is 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is CNC1CCN(c2nc(Nc3cc(N)cc(C(F)(F)F)c3)nc3c2CCC3)C1.
What is the InChIKey of 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is GKKPXXAYBXJVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6/c1-24-13-5-6-28(10-13)17-15-3-2-4-16(15)26-18(27-17)25-14-8-11(19(20,21)22)7-12(23)9-14/h7-9,13,24H,2-6,10,23H2,1H3,(H,25,26,27).
What are the key properties of 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine?
3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 392.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-[3-(methylamino)pyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 140708689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).