4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C30H34F3N7O3S — CID 167142675

IUPAC4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H34F3N7O3S/c1-19-18-43-14-13-39(19)25-10-9-22-23(17-40(27(22)37-25)44(41,42)21-7-5-4-6-8-21)26-24(30(31,32)33)16-34-28(38-26)36-20-11-12-29(2,3)35-15-20/h4-10,16-17,19-20,35H,11-15,18H2,1-3H3,(H,34,36,38)/t19-,20?/m0/s1
InChIKeyDNQSRFVPVRDPGP-XJDOXCRVSA-N
MW629.71 g/mol
LogP4.92
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 167142675) has the molecular formula C30H34F3N7O3S and a molecular weight of 629.71 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID167142675
Molecular FormulaC30H34F3N7O3S
Molecular Weight629.71 g/mol
Exact Mass629.24
IUPAC Name4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1ccc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C30H34F3N7O3S/c1-19-18-43-14-13-39(19)25-10-9-22-23(17-40(27(22)37-25)44(41,42)21-7-5-4-6-8-21)26-24(30(31,32)33)16-34-28(38-26)36-20-11-12-29(2,3)35-15-20/h4-10,16-17,19-20,35H,11-15,18H2,1-3H3,(H,34,36,38)/t19-,20?/m0/s1
InChIKeyDNQSRFVPVRDPGP-XJDOXCRVSA-N
XLogP4.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 167142675) is 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is C[C@H]1COCCN1c1ccc2c(-c3nc(NC4CCC(C)(C)NC4)ncc3C(F)(F)F)cn(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DNQSRFVPVRDPGP-XJDOXCRVSA-N. The full InChI is InChI=1S/C30H34F3N7O3S/c1-19-18-43-14-13-39(19)25-10-9-22-23(17-40(27(22)37-25)44(41,42)21-7-5-4-6-8-21)26-24(30(31,32)33)16-34-28(38-26)36-20-11-12-29(2,3)35-15-20/h4-10,16-17,19-20,35H,11-15,18H2,1-3H3,(H,34,36,38)/t19-,20?/m0/s1.
What are the key properties of 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 629.71 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrrolo[2,3-b]pyridin-3-yl]-N-(6,6-dimethylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 167142675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).