N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C53H60F6N16O8S2 — CID 158247725

IUPACN-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CCC)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H31F3N8O4S.C26H29F3N8O4S/c1-4-15-43(40,41)38-13-11-37(12-14-38)22-10-9-21(25(35-22)42-3)34-26-31-17-20(27(28,29)30)24(36-26)33-19-8-6-7-18(16-19)32-23(39)5-2;1-4-22(38)31-17-7-6-8-18(15-17)32-23-19(26(27,28)29)16-30-25(35-23)33-20-9-10-21(34-24(20)41-3)36-11-13-37(14-12-36)42(39,40)5-2/h5-10,16-17H,2,4,11-15H2,1,3H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,31,38)(H2,30,32,33,35)
InChIKeyGGIGTXWWBMEODQ-UHFFFAOYSA-N
MW1227.29 g/mol
LogP8.35
Rot. Bonds21

About N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 158247725) has the molecular formula C53H60F6N16O8S2 and a molecular weight of 1227.29 g/mol. Its IUPAC name is N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID158247725
Molecular FormulaC53H60F6N16O8S2
Molecular Weight1227.29 g/mol
Exact Mass1226.41
IUPAC NameN-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CCC)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H31F3N8O4S.C26H29F3N8O4S/c1-4-15-43(40,41)38-13-11-37(12-14-38)22-10-9-21(25(35-22)42-3)34-26-31-17-20(27(28,29)30)24(36-26)33-19-8-6-7-18(16-19)32-23(39)5-2;1-4-22(38)31-17-7-6-8-18(15-17)32-23-19(26(27,28)29)16-30-25(35-23)33-20-9-10-21(34-24(20)41-3)36-11-13-37(14-12-36)42(39,40)5-2/h5-10,16-17H,2,4,11-15H2,1,3H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,31,38)(H2,30,32,33,35)
InChIKeyGGIGTXWWBMEODQ-UHFFFAOYSA-N
XLogP8.35
TPSA283.36 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds21
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.29
LogP ≤ 58.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 158247725) is N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CC)CC4)nc3OC)ncc2C(F)(F)F)c1.C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(S(=O)(=O)CCC)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GGIGTXWWBMEODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O4S.C26H29F3N8O4S/c1-4-15-43(40,41)38-13-11-37(12-14-38)22-10-9-21(25(35-22)42-3)34-26-31-17-20(27(28,29)30)24(36-26)33-19-8-6-7-18(16-19)32-23(39)5-2;1-4-22(38)31-17-7-6-8-18(15-17)32-23-19(26(27,28)29)16-30-25(35-23)33-20-9-10-21(34-24(20)41-3)36-11-13-37(14-12-36)42(39,40)5-2/h5-10,16-17H,2,4,11-15H2,1,3H3,(H,32,39)(H2,31,33,34,36);4,6-10,15-16H,1,5,11-14H2,2-3H3,(H,31,38)(H2,30,32,33,35).
What are the key properties of N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 1227.29 g/mol, XLogP of 8.35, 21 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-(4-ethylsulfonylpiperazin-1-yl)-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[[2-methoxy-6-(4-propylsulfonylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 158247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).