6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid

C18H30F3N9O2 — CID 67022898

IUPAC6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NC3CCNC3)nc(N[C@@H]3CCNC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N9.C2HF3O2/c1-24-6-8-25(9-7-24)16-22-14(19-12-2-4-17-10-12)21-15(23-16)20-13-3-5-18-11-13;3-2(4,5)1(6)7/h12-13,17-18H,2-11H2,1H3,(H2,19,20,21,22,23);(H,6,7)/t12-,13?;/m1./s1
InChIKeyNIOSYLYJQOKKHO-QPWPOBFOSA-N
MW461.49 g/mol
LogP-0.20
Rot. Bonds5

About 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid

6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 67022898) has the molecular formula C18H30F3N9O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID67022898
Molecular FormulaC18H30F3N9O2
Molecular Weight461.49 g/mol
Exact Mass461.25
IUPAC Name6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NC3CCNC3)nc(N[C@@H]3CCNC3)n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H29N9.C2HF3O2/c1-24-6-8-25(9-7-24)16-22-14(19-12-2-4-17-10-12)21-15(23-16)20-13-3-5-18-11-13;3-2(4,5)1(6)7/h12-13,17-18H,2-11H2,1H3,(H2,19,20,21,22,23);(H,6,7)/t12-,13?;/m1./s1
InChIKeyNIOSYLYJQOKKHO-QPWPOBFOSA-N
XLogP-0.20
TPSA130.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 67022898) is 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(NC3CCNC3)nc(N[C@@H]3CCNC3)n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NIOSYLYJQOKKHO-QPWPOBFOSA-N. The full InChI is InChI=1S/C16H29N9.C2HF3O2/c1-24-6-8-25(9-7-24)16-22-14(19-12-2-4-17-10-12)21-15(23-16)20-13-3-5-18-11-13;3-2(4,5)1(6)7/h12-13,17-18H,2-11H2,1H3,(H2,19,20,21,22,23);(H,6,7)/t12-,13?;/m1./s1.
What are the key properties of 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid?
6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 461.49 g/mol, XLogP of -0.20, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-4-N-pyrrolidin-3-yl-2-N-[(3R)-pyrrolidin-3-yl]-1,3,5-triazine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67022898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).