6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

C20H28F3N7O2 — CID 118742608

IUPAC6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7.C2HF3O2/c1-23(2)18-9-16(21-13-22-18)19-10-15-11-20-17-5-6-24(7-8-25(15)17)12-14-3-4-14;3-2(4,5)1(6)7/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,19,21,22);(H,6,7)
InChIKeyDZAGHPAJIUVSQM-UHFFFAOYSA-N
MW455.49 g/mol
LogP2.25
Rot. Bonds6

About 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid

6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (PubChem CID 118742608) has the molecular formula C20H28F3N7O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
PubChem CID118742608
Molecular FormulaC20H28F3N7O2
Molecular Weight455.49 g/mol
Exact Mass455.23
IUPAC Name6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N7.C2HF3O2/c1-23(2)18-9-16(21-13-22-18)19-10-15-11-20-17-5-6-24(7-8-25(15)17)12-14-3-4-14;3-2(4,5)1(6)7/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,19,21,22);(H,6,7)
InChIKeyDZAGHPAJIUVSQM-UHFFFAOYSA-N
XLogP2.25
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid (CID 118742608) is 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is CN(C)c1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is DZAGHPAJIUVSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7.C2HF3O2/c1-23(2)18-9-16(21-13-22-18)19-10-15-11-20-17-5-6-24(7-8-25(15)17)12-14-3-4-14;3-2(4,5)1(6)7/h9,11,13-14H,3-8,10,12H2,1-2H3,(H,19,21,22);(H,6,7).
What are the key properties of 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid?
6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 455.49 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-4-N,4-N-dimethylpyrimidine-4,6-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).