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

C25H33ClN6O4S — CID 118404590

IUPACN-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-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)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H33ClN6O4S/c1-25(2)21-14-27-23(28-18-8-11-36-12-9-18)30-22(21)16-32(25)24(33)29-19-6-4-10-31(15-19)37(34,35)20-7-3-5-17(26)13-20/h3,5,7,13-14,18-19H,4,6,8-12,15-16H2,1-2H3,(H,29,33)(H,27,28,30)/t19-/m1/s1
InChIKeyJTJMEHHBNGQQDZ-LJQANCHMSA-N
MW549.10 g/mol
LogP3.33
Rot. Bonds5

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

N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 118404590) has the molecular formula C25H33ClN6O4S and a molecular weight of 549.10 g/mol. Its IUPAC name is N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID118404590
Molecular FormulaC25H33ClN6O4S
Molecular Weight549.10 g/mol
Exact Mass548.20
IUPAC NameN-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-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)c2cccc(Cl)c2)C1
InChIInChI=1S/C25H33ClN6O4S/c1-25(2)21-14-27-23(28-18-8-11-36-12-9-18)30-22(21)16-32(25)24(33)29-19-6-4-10-31(15-19)37(34,35)20-7-3-5-17(26)13-20/h3,5,7,13-14,18-19H,4,6,8-12,15-16H2,1-2H3,(H,29,33)(H,27,28,30)/t19-/m1/s1
InChIKeyJTJMEHHBNGQQDZ-LJQANCHMSA-N
XLogP3.33
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.10
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 118404590) is N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-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-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-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)c2cccc(Cl)c2)C1.
What is the InChIKey of N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is JTJMEHHBNGQQDZ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H33ClN6O4S/c1-25(2)21-14-27-23(28-18-8-11-36-12-9-18)30-22(21)16-32(25)24(33)29-19-6-4-10-31(15-19)37(34,35)20-7-3-5-17(26)13-20/h3,5,7,13-14,18-19H,4,6,8-12,15-16H2,1-2H3,(H,29,33)(H,27,28,30)/t19-/m1/s1.
What are the key properties of N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide?
N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 549.10 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(3-chlorophenyl)sulfonylpiperidin-3-yl]-5,5-dimethyl-2-(oxan-4-ylamino)-7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 118404590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).