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

C21H26F6N6O5 — CID 155860036

IUPACN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-24-17-8-15(20-12-21-17)18-9-14-10-19-16-4-5-22(6-7-23(14)16)11-13-2-3-13;2*3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3,(H,18,20,21);2*(H,6,7)
InChIKeyGPKFFTRPGMSOIV-UHFFFAOYSA-N
MW556.46 g/mol
LogP2.83
Rot. Bonds6

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

N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155860036) has the molecular formula C21H26F6N6O5 and a molecular weight of 556.46 g/mol. Its IUPAC name is N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155860036
Molecular FormulaC21H26F6N6O5
Molecular Weight556.46 g/mol
Exact Mass556.19
IUPAC NameN-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O.2C2HF3O2/c1-24-17-8-15(20-12-21-17)18-9-14-10-19-16-4-5-22(6-7-23(14)16)11-13-2-3-13;2*3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3,(H,18,20,21);2*(H,6,7)
InChIKeyGPKFFTRPGMSOIV-UHFFFAOYSA-N
XLogP2.83
TPSA142.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.46
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 155860036) is N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COc1cc(NCc2cnc3n2CCN(CC2CC2)CC3)ncn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is GPKFFTRPGMSOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O.2C2HF3O2/c1-24-17-8-15(20-12-21-17)18-9-14-10-19-16-4-5-22(6-7-23(14)16)11-13-2-3-13;2*3-2(4,5)1(6)7/h8,10,12-13H,2-7,9,11H2,1H3,(H,18,20,21);2*(H,6,7).
What are the key properties of N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)?
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 556.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155860036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).