N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H21F3N4O — CID 171513278

IUPACN-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H21F3N4O/c1-27(11-13-6-8-28-9-7-13)19-16-10-17(26-18(16)24-12-25-19)14-2-4-15(5-3-14)20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,24,25,26)
InChIKeySXTFUZBFSUCMKL-UHFFFAOYSA-N
MW390.41 g/mol
LogP4.51
Rot. Bonds4

About N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513278) has the molecular formula C20H21F3N4O and a molecular weight of 390.41 g/mol. Its IUPAC name is N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513278
Molecular FormulaC20H21F3N4O
Molecular Weight390.41 g/mol
Exact Mass390.17
IUPAC NameN-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3)cc12
InChIInChI=1S/C20H21F3N4O/c1-27(11-13-6-8-28-9-7-13)19-16-10-17(26-18(16)24-12-25-19)14-2-4-15(5-3-14)20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,24,25,26)
InChIKeySXTFUZBFSUCMKL-UHFFFAOYSA-N
XLogP4.51
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513278) is N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)(F)F)cc3)cc12.
What is the InChIKey of N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is SXTFUZBFSUCMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O/c1-27(11-13-6-8-28-9-7-13)19-16-10-17(26-18(16)24-12-25-19)14-2-4-15(5-3-14)20(21,22)23/h2-5,10,12-13H,6-9,11H2,1H3,(H,24,25,26).
What are the key properties of N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 390.41 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(oxan-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).