N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine

C28H34N6O3S — CID 155376225

IUPACN,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)C(C)CN(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C28H34N6O3S/c1-18-6-7-21(38(35,36)20(3)16-33(4)5)14-24(18)25-15-26(34-12-13-37-17-19(34)2)32-28(31-25)23-9-11-30-27-22(23)8-10-29-27/h6-11,14-15,19-20H,12-13,16-17H2,1-5H3,(H,29,30)/t19-,20?/m1/s1
InChIKeyXXOQVUCDEKABEP-FIWHBWSRSA-N
MW534.69 g/mol
LogP3.94
Rot. Bonds7

About N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine

N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine (PubChem CID 155376225) has the molecular formula C28H34N6O3S and a molecular weight of 534.69 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine
PubChem CID155376225
Molecular FormulaC28H34N6O3S
Molecular Weight534.69 g/mol
Exact Mass534.24
IUPAC NameN,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine
SMILESCc1ccc(S(=O)(=O)C(C)CN(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1
InChIInChI=1S/C28H34N6O3S/c1-18-6-7-21(38(35,36)20(3)16-33(4)5)14-24(18)25-15-26(34-12-13-37-17-19(34)2)32-28(31-25)23-9-11-30-27-22(23)8-10-29-27/h6-11,14-15,19-20H,12-13,16-17H2,1-5H3,(H,29,30)/t19-,20?/m1/s1
InChIKeyXXOQVUCDEKABEP-FIWHBWSRSA-N
XLogP3.94
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine?
The IUPAC name of N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine (CID 155376225) is N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine.
What is the SMILES notation for N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine?
The canonical SMILES for N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine is Cc1ccc(S(=O)(=O)C(C)CN(C)C)cc1-c1cc(N2CCOC[C@H]2C)nc(-c2ccnc3[nH]ccc23)n1.
What is the InChIKey of N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine?
The InChIKey is XXOQVUCDEKABEP-FIWHBWSRSA-N. The full InChI is InChI=1S/C28H34N6O3S/c1-18-6-7-21(38(35,36)20(3)16-33(4)5)14-24(18)25-15-26(34-12-13-37-17-19(34)2)32-28(31-25)23-9-11-30-27-22(23)8-10-29-27/h6-11,14-15,19-20H,12-13,16-17H2,1-5H3,(H,29,30)/t19-,20?/m1/s1.
What are the key properties of N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine?
N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine has a molecular weight of 534.69 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-methyl-3-[6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]phenyl]sulfonylpropan-1-amine is sourced from PubChem (CID 155376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).