5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C22H26F3N5O2 — CID 118404592

IUPAC5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N5O2/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyJFSUYQMCJCMTCB-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.05
Rot. Bonds4

About 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404592) has the molecular formula C22H26F3N5O2 and a molecular weight of 449.48 g/mol. Its IUPAC name is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404592
Molecular FormulaC22H26F3N5O2
Molecular Weight449.48 g/mol
Exact Mass449.20
IUPAC Name5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H26F3N5O2/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyJFSUYQMCJCMTCB-UHFFFAOYSA-N
XLogP4.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404592) is 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is JFSUYQMCJCMTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O2/c1-21(2)17-12-26-19(28-16-7-9-32-10-8-16)29-18(17)13-30(21)20(31)27-11-14-3-5-15(6-4-14)22(23,24)25/h3-6,12,16H,7-11,13H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 449.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(oxan-4-ylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).