N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H21F3N6O4S — CID 155866590

IUPACN-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1CC(CNc1ncccn1)N(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O2S.C2HF3O2/c1-20-10-19-13-9-21(24(22,23)12-3-4-12)11(7-14(13)20)8-18-15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyKTIGGTAAUPZYKX-UHFFFAOYSA-N
MW462.45 g/mol
LogP1.17
Rot. Bonds5

About N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 155866590) has the molecular formula C17H21F3N6O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID155866590
Molecular FormulaC17H21F3N6O4S
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC NameN-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCn1cnc2c1CC(CNc1ncccn1)N(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20N6O2S.C2HF3O2/c1-20-10-19-13-9-21(24(22,23)12-3-4-12)11(7-14(13)20)8-18-15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,16,17,18);(H,6,7)
InChIKeyKTIGGTAAUPZYKX-UHFFFAOYSA-N
XLogP1.17
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 155866590) is N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cn1cnc2c1CC(CNc1ncccn1)N(S(=O)(=O)C1CC1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KTIGGTAAUPZYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S.C2HF3O2/c1-20-10-19-13-9-21(24(22,23)12-3-4-12)11(7-14(13)20)8-18-15-16-5-2-6-17-15;3-2(4,5)1(6)7/h2,5-6,10-12H,3-4,7-9H2,1H3,(H,16,17,18);(H,6,7).
What are the key properties of N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 462.45 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyclopropylsulfonyl-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-6-yl)methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).