N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C33H38F3N7O4 — CID 155696061

IUPACN-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCO[C@H](C)C2)CC1
InChIInChI=1S/C33H38F3N7O4/c1-4-31(44)40-24-15-25(28(45-3)16-27(24)41-10-7-21(8-11-41)42-12-14-46-20(2)18-42)39-29-17-30(38-19-37-29)43-26(9-13-47-43)32-22(34)5-6-23(35)33(32)36/h4-6,15-17,19-21,26H,1,7-14,18H2,2-3H3,(H,40,44)(H,37,38,39)/t20-,26-/m1/s1
InChIKeyOFTPFWSUITZKDV-FQRUVTKNSA-N
MW653.71 g/mol
LogP5.34
Rot. Bonds9

About N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 155696061) has the molecular formula C33H38F3N7O4 and a molecular weight of 653.71 g/mol. Its IUPAC name is N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID155696061
Molecular FormulaC33H38F3N7O4
Molecular Weight653.71 g/mol
Exact Mass653.29
IUPAC NameN-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCO[C@H](C)C2)CC1
InChIInChI=1S/C33H38F3N7O4/c1-4-31(44)40-24-15-25(28(45-3)16-27(24)41-10-7-21(8-11-41)42-12-14-46-20(2)18-42)39-29-17-30(38-19-37-29)43-26(9-13-47-43)32-22(34)5-6-23(35)33(32)36/h4-6,15-17,19-21,26H,1,7-14,18H2,2-3H3,(H,40,44)(H,37,38,39)/t20-,26-/m1/s1
InChIKeyOFTPFWSUITZKDV-FQRUVTKNSA-N
XLogP5.34
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 155696061) is N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCC[C@@H]3c3c(F)ccc(F)c3F)ncn2)c(OC)cc1N1CCC(N2CCO[C@H](C)C2)CC1.
What is the InChIKey of N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is OFTPFWSUITZKDV-FQRUVTKNSA-N. The full InChI is InChI=1S/C33H38F3N7O4/c1-4-31(44)40-24-15-25(28(45-3)16-27(24)41-10-7-21(8-11-41)42-12-14-46-20(2)18-42)39-29-17-30(38-19-37-29)43-26(9-13-47-43)32-22(34)5-6-23(35)33(32)36/h4-6,15-17,19-21,26H,1,7-14,18H2,2-3H3,(H,40,44)(H,37,38,39)/t20-,26-/m1/s1.
What are the key properties of N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 653.71 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]-5-[[6-[(3R)-3-(2,3,6-trifluorophenyl)-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 155696061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).