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

C20H22F2N4O — CID 171513447

IUPAC6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)F)cc3)cc12
InChIInChI=1S/C20H22F2N4O/c1-26(11-13-6-8-27-9-7-13)20-16-10-17(25-19(16)23-12-24-20)14-2-4-15(5-3-14)18(21)22/h2-5,10,12-13,18H,6-9,11H2,1H3,(H,23,24,25)
InChIKeyAWXLKMRMNMCTGN-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.43
Rot. Bonds5

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

6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513447) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513447
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)F)cc3)cc12
InChIInChI=1S/C20H22F2N4O/c1-26(11-13-6-8-27-9-7-13)20-16-10-17(25-19(16)23-12-24-20)14-2-4-15(5-3-14)18(21)22/h2-5,10,12-13,18H,6-9,11H2,1H3,(H,23,24,25)
InChIKeyAWXLKMRMNMCTGN-UHFFFAOYSA-N
XLogP4.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513447) is 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(C(F)F)cc3)cc12.
What is the InChIKey of 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AWXLKMRMNMCTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-26(11-13-6-8-27-9-7-13)20-16-10-17(25-19(16)23-12-24-20)14-2-4-15(5-3-14)18(21)22/h2-5,10,12-13,18H,6-9,11H2,1H3,(H,23,24,25).
What are the key properties of 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 372.42 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethyl)phenyl]-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).