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

C24H31N5O4S — CID 118404600

IUPACN-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C24H31N5O4S/c1-24(2)20-14-25-22(27-17-8-10-33-11-9-17)28-21(20)15-29(24)23(30)26-13-16-4-3-5-19(12-16)34(31,32)18-6-7-18/h3-5,12,14,17-18H,6-11,13,15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeySUUGYIJYWVOCES-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.96
Rot. Bonds6

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

N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404600) has the molecular formula C24H31N5O4S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404600
Molecular FormulaC24H31N5O4S
Molecular Weight485.61 g/mol
Exact Mass485.21
IUPAC NameN-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cccc(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C24H31N5O4S/c1-24(2)20-14-25-22(27-17-8-10-33-11-9-17)28-21(20)15-29(24)23(30)26-13-16-4-3-5-19(12-16)34(31,32)18-6-7-18/h3-5,12,14,17-18H,6-11,13,15H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeySUUGYIJYWVOCES-UHFFFAOYSA-N
XLogP2.96
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404600) is N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)NCc1cccc(S(=O)(=O)C2CC2)c1.
What is the InChIKey of N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is SUUGYIJYWVOCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O4S/c1-24(2)20-14-25-22(27-17-8-10-33-11-9-17)28-21(20)15-29(24)23(30)26-13-16-4-3-5-19(12-16)34(31,32)18-6-7-18/h3-5,12,14,17-18H,6-11,13,15H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 485.61 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylsulfonylphenyl)methyl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).