N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine

C18H23F3N8O — CID 175661358

IUPACN-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
SMILESCN(Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1)Cc1ccnn1C
InChIInChI=1S/C18H23F3N8O/c1-26(9-13-3-4-23-27(13)2)10-14-24-16(28-5-7-30-8-6-28)15-17(25-14)29(12-22-15)11-18(19,20)21/h3-4,12H,5-11H2,1-2H3
InChIKeyAQEUVIBKESNSOG-UHFFFAOYSA-N
MW424.43 g/mol
LogP1.59
Rot. Bonds6

About N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine

N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine (PubChem CID 175661358) has the molecular formula C18H23F3N8O and a molecular weight of 424.43 g/mol. Its IUPAC name is N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
PubChem CID175661358
Molecular FormulaC18H23F3N8O
Molecular Weight424.43 g/mol
Exact Mass424.19
IUPAC NameN-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
SMILESCN(Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1)Cc1ccnn1C
InChIInChI=1S/C18H23F3N8O/c1-26(9-13-3-4-23-27(13)2)10-14-24-16(28-5-7-30-8-6-28)15-17(25-14)29(12-22-15)11-18(19,20)21/h3-4,12H,5-11H2,1-2H3
InChIKeyAQEUVIBKESNSOG-UHFFFAOYSA-N
XLogP1.59
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-methyl-1-(6-methyl-2-pyridinyl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
CID 175657206
N-methyl-N-[(9-methyl-6-morpholin-4-ylpurin-2-yl)methyl]-1-(1,3-thiazol-4-yl)methanamine
CID 175657471
4-[2-[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175654906
4-[2-[1-[(3-methyl-2-pyridinyl)methyl]piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175656651
4-[2-[1-(pyrimidin-5-ylmethyl)piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175654865
4-[2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-3-yl]-9-(2,2,2-trifluoroethyl)purin-6-yl]morpholine
CID 175656376
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801
4-(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)morpholine
CID 167824678
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
4-[9-[(2,3-difluorophenyl)methyl]-2-morpholin-4-ylpurin-6-yl]morpholine
CID 15366661
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
4-[9-ethyl-2-(6-methoxy-3-pyridinyl)purin-6-yl]morpholine
CID 123266985

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The IUPAC name of N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine (CID 175661358) is N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine.
What is the SMILES notation for N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The canonical SMILES for N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine is CN(Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1)Cc1ccnn1C.
What is the InChIKey of N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The InChIKey is AQEUVIBKESNSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N8O/c1-26(9-13-3-4-23-27(13)2)10-14-24-16(28-5-7-30-8-6-28)15-17(25-14)29(12-22-15)11-18(19,20)21/h3-4,12H,5-11H2,1-2H3.
What are the key properties of N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine has a molecular weight of 424.43 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(2-methylpyrazol-3-yl)-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine is sourced from PubChem (CID 175661358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).