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

C25H34N6O4S — CID 118404573

IUPACN-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H34N6O4S/c1-25(2)21-15-26-23(27-18-10-13-35-14-11-18)29-22(21)17-31(25)24(32)28-19-7-6-12-30(16-19)36(33,34)20-8-4-3-5-9-20/h3-5,8-9,15,18-19H,6-7,10-14,16-17H2,1-2H3,(H,28,32)(H,26,27,29)/t19-/m1/s1
InChIKeyUVENBVXXFALXNT-LJQANCHMSA-N
MW514.65 g/mol
LogP2.68
Rot. Bonds5

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

N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404573) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404573
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC NameN-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C25H34N6O4S/c1-25(2)21-15-26-23(27-18-10-13-35-14-11-18)29-22(21)17-31(25)24(32)28-19-7-6-12-30(16-19)36(33,34)20-8-4-3-5-9-20/h3-5,8-9,15,18-19H,6-7,10-14,16-17H2,1-2H3,(H,28,32)(H,26,27,29)/t19-/m1/s1
InChIKeyUVENBVXXFALXNT-LJQANCHMSA-N
XLogP2.68
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404573) is N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is CC1(C)c2cnc(NC3CCOCC3)nc2CN1C(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is UVENBVXXFALXNT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-25(2)21-15-26-23(27-18-10-13-35-14-11-18)29-22(21)17-31(25)24(32)28-19-7-6-12-30(16-19)36(33,34)20-8-4-3-5-9-20/h3-5,8-9,15,18-19H,6-7,10-14,16-17H2,1-2H3,(H,28,32)(H,26,27,29)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 514.65 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(benzenesulfonyl)piperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).