5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

C23H31N5O4S — CID 118404601

IUPAC5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C23H31N5O4S/c1-15(16-6-5-7-18(12-16)33(4,30)31)25-22(29)28-14-20-19(23(28,2)3)13-24-21(27-20)26-17-8-10-32-11-9-17/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,25,29)(H,24,26,27)/t15-/m1/s1
InChIKeyBJTBRUSZAGIHFP-OAHLLOKOSA-N
MW473.60 g/mol
LogP2.99
Rot. Bonds5

About 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404601) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404601
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESC[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C23H31N5O4S/c1-15(16-6-5-7-18(12-16)33(4,30)31)25-22(29)28-14-20-19(23(28,2)3)13-24-21(27-20)26-17-8-10-32-11-9-17/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,25,29)(H,24,26,27)/t15-/m1/s1
InChIKeyBJTBRUSZAGIHFP-OAHLLOKOSA-N
XLogP2.99
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

US9546173, cmpd 89
CID 73504545
US9546173, cmpd 107
CID 73504988
US9546173, cmpd 8
CID 73505614
US9546173, cmpd 19
CID 73505823
US9546173, cmpd 20
CID 73505824
US9546173, cmpd 24
CID 73506034
US9546173, cmpd 26
CID 73506036
US9546173, cmpd 41
CID 73506690
US9546173, cmpd 115
CID 118404586
US9546173, cmpd 116
CID 118404587
US9546173, cmpd 120
CID 118404589
US9546173, cmpd 121
CID 118404592

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404601) is 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is C[C@@H](NC(=O)N1Cc2nc(NC3CCOCC3)ncc2C1(C)C)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is BJTBRUSZAGIHFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-15(16-6-5-7-18(12-16)33(4,30)31)25-22(29)28-14-20-19(23(28,2)3)13-24-21(27-20)26-17-8-10-32-11-9-17/h5-7,12-13,15,17H,8-11,14H2,1-4H3,(H,25,29)(H,24,26,27)/t15-/m1/s1.
What are the key properties of 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[(1R)-1-(3-methylsulfonylphenyl)ethyl]-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).